tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane

C22H40N2O3 — CID 176920136

IUPACtert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane
SMILESCC.CCCCCCCCOc1cc(CNC(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C20H34N2O3.C2H6/c1-5-6-7-8-9-10-13-24-18-14-16(11-12-17(18)21)15-22-19(23)25-20(2,3)4;1-2/h11-12,14H,5-10,13,15,21H2,1-4H3,(H,22,23);1-2H3
InChIKeyOVNMBBOGNUGANM-UHFFFAOYSA-N
MW380.57 g/mol
LogP6.06
Rot. Bonds10

About tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane

tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane (PubChem CID 176920136) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane
PubChem CID176920136
Molecular FormulaC22H40N2O3
Molecular Weight380.57 g/mol
Exact Mass380.30
IUPAC Nametert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane
SMILESCC.CCCCCCCCOc1cc(CNC(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C20H34N2O3.C2H6/c1-5-6-7-8-9-10-13-24-18-14-16(11-12-17(18)21)15-22-19(23)25-20(2,3)4;1-2/h11-12,14H,5-10,13,15,21H2,1-4H3,(H,22,23);1-2H3
InChIKeyOVNMBBOGNUGANM-UHFFFAOYSA-N
XLogP6.06
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-amino-3-heptoxyphenyl)methyl]carbamate;ethane
CID 176919939
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate
CID 87215589
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
methyl 2-[2-amino-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 19698379
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
4-amino-N-ethyl-3-pentoxybenzamide
CID 63358644
2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide
CID 10549988

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane (CID 176920136) is tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane is CC.CCCCCCCCOc1cc(CNC(=O)OC(C)(C)C)ccc1N.
What is the InChIKey of tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane?
The InChIKey is OVNMBBOGNUGANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3.C2H6/c1-5-6-7-8-9-10-13-24-18-14-16(11-12-17(18)21)15-22-19(23)25-20(2,3)4;1-2/h11-12,14H,5-10,13,15,21H2,1-4H3,(H,22,23);1-2H3.
What are the key properties of tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane?
tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane has a molecular weight of 380.57 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane is sourced from PubChem (CID 176920136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).