N-(3,4,5-trimethoxyphenyl)azepan-4-amine

C15H24N2O3 — CID 103980388

IUPACN-(3,4,5-trimethoxyphenyl)azepan-4-amine
SMILESCOc1cc(NC2CCCNCC2)cc(OC)c1OC
InChIInChI=1S/C15H24N2O3/c1-18-13-9-12(10-14(19-2)15(13)20-3)17-11-5-4-7-16-8-6-11/h9-11,16-17H,4-8H2,1-3H3
InChIKeyVZANIHQILDCFRI-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.27
Rot. Bonds5

About N-(3,4,5-trimethoxyphenyl)azepan-4-amine

N-(3,4,5-trimethoxyphenyl)azepan-4-amine (PubChem CID 103980388) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is N-(3,4,5-trimethoxyphenyl)azepan-4-amine.

Molecular Properties

Compound NameN-(3,4,5-trimethoxyphenyl)azepan-4-amine
PubChem CID103980388
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC NameN-(3,4,5-trimethoxyphenyl)azepan-4-amine
SMILESCOc1cc(NC2CCCNCC2)cc(OC)c1OC
InChIInChI=1S/C15H24N2O3/c1-18-13-9-12(10-14(19-2)15(13)20-3)17-11-5-4-7-16-8-6-11/h9-11,16-17H,4-8H2,1-3H3
InChIKeyVZANIHQILDCFRI-UHFFFAOYSA-N
XLogP2.27
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-4-ylamino)-2-methoxybenzamide
CID 23068034
2-[2-methoxy-5-(piperidin-4-ylamino)phenoxy]ethanol
CID 54906415
N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine
CID 103981427
1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine
CID 80559249
N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine
CID 107572825
N-(4-chloro-3-methoxyphenyl)piperidin-3-amine
CID 107621326
trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol
CID 102730861
5-(azepan-4-ylamino)benzene-1,3-dicarboxamide
CID 103980762
2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol
CID 60898810
4-N-cyclooctyl-2-methoxybenzene-1,4-diamine
CID 63672291
N-cyclopentyl-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108984057
N-piperidin-3-yl-3-(3,4,5-trimethoxyphenyl)propanamide;hydrochloride
CID 119425485

Frequently Asked Questions

What is the IUPAC name of N-(3,4,5-trimethoxyphenyl)azepan-4-amine?
The IUPAC name of N-(3,4,5-trimethoxyphenyl)azepan-4-amine (CID 103980388) is N-(3,4,5-trimethoxyphenyl)azepan-4-amine.
What is the SMILES notation for N-(3,4,5-trimethoxyphenyl)azepan-4-amine?
The canonical SMILES for N-(3,4,5-trimethoxyphenyl)azepan-4-amine is COc1cc(NC2CCCNCC2)cc(OC)c1OC.
What is the InChIKey of N-(3,4,5-trimethoxyphenyl)azepan-4-amine?
The InChIKey is VZANIHQILDCFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-18-13-9-12(10-14(19-2)15(13)20-3)17-11-5-4-7-16-8-6-11/h9-11,16-17H,4-8H2,1-3H3.
What are the key properties of N-(3,4,5-trimethoxyphenyl)azepan-4-amine?
N-(3,4,5-trimethoxyphenyl)azepan-4-amine has a molecular weight of 280.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5-trimethoxyphenyl)azepan-4-amine is sourced from PubChem (CID 103980388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).