2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate

C127H170N14O23 — CID 159876474

IUPAC2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate
SMILESNC1(c2cccc(CCCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(CCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(CCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(CO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(OCCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(OCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(O[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H28N2O3.C19H26N2O4.C19H26N2O3.C18H24N2O4.C18H24N2O3.C17H22N2O3.C16H20N2O3/c21-20(18-10-15-8-16(12-18)13-19(20)11-15)17-6-3-5-14(9-17)4-1-2-7-25-22(23)24;20-19(16-8-13-7-14(10-16)11-17(19)9-13)15-3-1-4-18(12-15)24-5-2-6-25-21(22)23;20-19(17-9-14-7-15(11-17)12-18(19)10-14)16-5-1-3-13(8-16)4-2-6-24-21(22)23;19-18(15-7-12-6-13(9-15)10-16(18)8-12)14-2-1-3-17(11-14)23-4-5-24-20(21)22;19-18(16-8-13-6-14(10-16)11-17(18)9-13)15-3-1-2-12(7-15)4-5-23-20(21)22;18-17(14-3-1-2-11(5-14)10-22-19(20)21)15-6-12-4-13(8-15)9-16(17)7-12;17-16(12-2-1-3-15(9-12)21-18(19)20)13-5-10-4-11(7-13)8-14(16)6-10/h3,5-6,9,15-16,18-19H,1-2,4,7-8,10-13,21H2;1,3-4,12-14,16-17H,2,5-11,20H2;1,3,5,8,14-15,17-18H,2,4,6-7,9-12,20H2;1-3,11-13,15-16H,4-10,19H2;1-3,7,13-14,16-17H,4-6,8-11,19H2;1-3,5,12-13,15-16H,4,6-10,18H2;1-3,9-11,13-14H,4-8,17H2
InChIKeyNSYVPBOXZOSHKP-UHFFFAOYSA-N
MW2260.83 g/mol
LogP22.34
Rot. Bonds38

About 2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate

2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate (PubChem CID 159876474) has the molecular formula C127H170N14O23 and a molecular weight of 2260.83 g/mol. Its IUPAC name is 2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate.

Molecular Properties

Compound Name2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate
PubChem CID159876474
Molecular FormulaC127H170N14O23
Molecular Weight2260.83 g/mol
Exact Mass2259.26
IUPAC Name2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate
SMILESNC1(c2cccc(CCCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(CCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(CCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(CO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(OCCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(OCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(O[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H28N2O3.C19H26N2O4.C19H26N2O3.C18H24N2O4.C18H24N2O3.C17H22N2O3.C16H20N2O3/c21-20(18-10-15-8-16(12-18)13-19(20)11-15)17-6-3-5-14(9-17)4-1-2-7-25-22(23)24;20-19(16-8-13-7-14(10-16)11-17(19)9-13)15-3-1-4-18(12-15)24-5-2-6-25-21(22)23;20-19(17-9-14-7-15(11-17)12-18(19)10-14)16-5-1-3-13(8-16)4-2-6-24-21(22)23;19-18(15-7-12-6-13(9-15)10-16(18)8-12)14-2-1-3-17(11-14)23-4-5-24-20(21)22;19-18(16-8-13-6-14(10-16)11-17(18)9-13)15-3-1-2-12(7-15)4-5-23-20(21)22;18-17(14-3-1-2-11(5-14)10-22-19(20)21)15-6-12-4-13(8-15)9-16(17)7-12;17-16(12-2-1-3-15(9-12)21-18(19)20)13-5-10-4-11(7-13)8-14(16)6-10/h3,5-6,9,15-16,18-19H,1-2,4,7-8,10-13,21H2;1,3-4,12-14,16-17H,2,5-11,20H2;1,3,5,8,14-15,17-18H,2,4,6-7,9-12,20H2;1-3,11-13,15-16H,4-10,19H2;1-3,7,13-14,16-17H,4-6,8-11,19H2;1-3,5,12-13,15-16H,4,6-10,18H2;1-3,9-11,13-14H,4-8,17H2
InChIKeyNSYVPBOXZOSHKP-UHFFFAOYSA-N
XLogP22.34
TPSA567.19 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds38
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002260.83
LogP ≤ 522.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate with MolForge

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Related Compounds

[3-(2-amino-2-adamantyl)phenyl] nitrate
CID 138666509
3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate
CID 155354474
[4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate
CID 138666435
3-(3-methylphenyl)propyl nitrate
CID 145116632
4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane]
CID 87693083
3-(6-phenylhexoxy)phenol
CID 54079626
(4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate
CID 59407386
[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
CID 91015096
CID 174322695
CID 174322695
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 18948967
4-(3-pentadecylphenoxy)butanamide
CID 22354511

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate?
The IUPAC name of 2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate (CID 159876474) is 2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate.
What is the SMILES notation for 2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate?
The canonical SMILES for 2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate is NC1(c2cccc(CCCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(CCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(CCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(CO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(OCCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(OCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.NC1(c2cccc(O[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate?
The InChIKey is NSYVPBOXZOSHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.C19H26N2O4.C19H26N2O3.C18H24N2O4.C18H24N2O3.C17H22N2O3.C16H20N2O3/c21-20(18-10-15-8-16(12-18)13-19(20)11-15)17-6-3-5-14(9-17)4-1-2-7-25-22(23)24;20-19(16-8-13-7-14(10-16)11-17(19)9-13)15-3-1-4-18(12-15)24-5-2-6-25-21(22)23;20-19(17-9-14-7-15(11-17)12-18(19)10-14)16-5-1-3-13(8-16)4-2-6-24-21(22)23;19-18(15-7-12-6-13(9-15)10-16(18)8-12)14-2-1-3-17(11-14)23-4-5-24-20(21)22;19-18(16-8-13-6-14(10-16)11-17(18)9-13)15-3-1-2-12(7-15)4-5-23-20(21)22;18-17(14-3-1-2-11(5-14)10-22-19(20)21)15-6-12-4-13(8-15)9-16(17)7-12;17-16(12-2-1-3-15(9-12)21-18(19)20)13-5-10-4-11(7-13)8-14(16)6-10/h3,5-6,9,15-16,18-19H,1-2,4,7-8,10-13,21H2;1,3-4,12-14,16-17H,2,5-11,20H2;1,3,5,8,14-15,17-18H,2,4,6-7,9-12,20H2;1-3,11-13,15-16H,4-10,19H2;1-3,7,13-14,16-17H,4-6,8-11,19H2;1-3,5,12-13,15-16H,4,6-10,18H2;1-3,9-11,13-14H,4-8,17H2.
What are the key properties of 2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate?
2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate has a molecular weight of 2260.83 g/mol, XLogP of 22.34, 38 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate is sourced from PubChem (CID 159876474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).