4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol

C29H40N2O3 — CID 160816106

IUPAC4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol
SMILESNCCCO.NCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H31NO2.C3H9NO/c27-10-1-11-29-24-8-4-20(5-9-24)25(19-2-6-23(28)7-3-19)26-21-13-17-12-18(15-21)16-22(26)14-17;4-2-1-3-5/h2-9,17-18,21-22,28H,1,10-16,27H2;5H,1-4H2/b26-25-;
InChIKeySEXQQZRPAQMERV-OQKDUQJOSA-N
MW464.65 g/mol
LogP4.71
Rot. Bonds8

About 4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol

4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol (PubChem CID 160816106) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol.

Molecular Properties

Compound Name4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol
PubChem CID160816106
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol
SMILESNCCCO.NCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H31NO2.C3H9NO/c27-10-1-11-29-24-8-4-20(5-9-24)25(19-2-6-23(28)7-3-19)26-21-13-17-12-18(15-21)16-22(26)14-17;4-2-1-3-5/h2-9,17-18,21-22,28H,1,10-16,27H2;5H,1-4H2/b26-25-;
InChIKeySEXQQZRPAQMERV-OQKDUQJOSA-N
XLogP4.71
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol
CID 155789979
6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)-methylazaniumyl]hexoxy]phenyl]methyl]phenoxy]hexyl-bis(2-hydroxyethyl)-methylazanium
CID 155789920
N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide
CID 153374591
1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium
CID 155789964
1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium
CID 155789958
[(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol diiodide
CID 161028333
1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol
CID 155789985
2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane
CID 175096982
4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid
CID 46206807
[1-[4-[4-[2-adamantylidene-[4-[4-(1-methylpiperidin-1-ium-1-yl)butoxy]phenyl]methyl]phenoxy]butyl]piperidin-1-ium-1-yl]methanol diiodide
CID 175104109
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
4-[[4-(2-aminoethoxy)phenyl]-cyclohexylidenemethyl]phenol
CID 23728510

Frequently Asked Questions

What is the IUPAC name of 4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol?
The IUPAC name of 4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol (CID 160816106) is 4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol.
What is the SMILES notation for 4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol?
The canonical SMILES for 4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol is NCCCO.NCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol?
The InChIKey is SEXQQZRPAQMERV-OQKDUQJOSA-N. The full InChI is InChI=1S/C26H31NO2.C3H9NO/c27-10-1-11-29-24-8-4-20(5-9-24)25(19-2-6-23(28)7-3-19)26-21-13-17-12-18(15-21)16-22(26)14-17;4-2-1-3-5/h2-9,17-18,21-22,28H,1,10-16,27H2;5H,1-4H2/b26-25-;.
What are the key properties of 4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol?
4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol has a molecular weight of 464.65 g/mol, XLogP of 4.71, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol is sourced from PubChem (CID 160816106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).