4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine

C17H29N3O — CID 65378995

IUPAC4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine
SMILESCOc1cccc(NC2(CN)CCCN(C(C)C)CC2)c1
InChIInChI=1S/C17H29N3O/c1-14(2)20-10-5-8-17(13-18,9-11-20)19-15-6-4-7-16(12-15)21-3/h4,6-7,12,14,19H,5,8-11,13,18H2,1-3H3
InChIKeyHOPVNYLALLUMPY-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.70
Rot. Bonds5

About 4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine

4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine (PubChem CID 65378995) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine
PubChem CID65378995
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine
SMILESCOc1cccc(NC2(CN)CCCN(C(C)C)CC2)c1
InChIInChI=1S/C17H29N3O/c1-14(2)20-10-5-8-17(13-18,9-11-20)19-15-6-4-7-16(12-15)21-3/h4,6-7,12,14,19H,5,8-11,13,18H2,1-3H3
InChIKeyHOPVNYLALLUMPY-UHFFFAOYSA-N
XLogP2.70
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(3-methoxyphenyl)-1-propylpiperidin-4-amine
CID 65377742
N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-3-methoxyaniline
CID 65377332
[1-ethyl-4-(3-methoxyanilino)piperidin-4-yl]methanol
CID 61048674
3-(aminomethyl)-N-(3-methoxyphenyl)-5-methylthiolan-3-amine
CID 79950466
N-[1-(aminomethyl)-2,2-dimethylcyclohexyl]-3-methoxyaniline
CID 79846865
1-(aminomethyl)-N-(4-methoxyphenyl)cyclooctan-1-amine
CID 65383457
[1-(3-methoxyanilino)-3-(2-methylpropyl)cyclohexyl]methanol
CID 107430208
1-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65385792
4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile
CID 65075260
1-[1-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 62520319
1-[1-(aminomethyl)cyclobutyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 116958827
2-(aminomethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63765209

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine?
The IUPAC name of 4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine (CID 65378995) is 4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine is COc1cccc(NC2(CN)CCCN(C(C)C)CC2)c1.
What is the InChIKey of 4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine?
The InChIKey is HOPVNYLALLUMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-14(2)20-10-5-8-17(13-18,9-11-20)19-15-6-4-7-16(12-15)21-3/h4,6-7,12,14,19H,5,8-11,13,18H2,1-3H3.
What are the key properties of 4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine?
4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine has a molecular weight of 291.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-methoxyphenyl)-1-propan-2-ylazepan-4-amine is sourced from PubChem (CID 65378995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).