N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine

C17H28N2O2 — CID 65071088

IUPACN-(3,4-diethoxyphenyl)-1-methylazepan-4-amine
SMILESCCOc1ccc(NC2CCCN(C)CC2)cc1OCC
InChIInChI=1S/C17H28N2O2/c1-4-20-16-9-8-15(13-17(16)21-5-2)18-14-7-6-11-19(3)12-10-14/h8-9,13-14,18H,4-7,10-12H2,1-3H3
InChIKeyKYEDIGKUFKAKOA-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.38
Rot. Bonds6

About N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine

N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine (PubChem CID 65071088) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-1-methylazepan-4-amine
PubChem CID65071088
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC NameN-(3,4-diethoxyphenyl)-1-methylazepan-4-amine
SMILESCCOc1ccc(NC2CCCN(C)CC2)cc1OCC
InChIInChI=1S/C17H28N2O2/c1-4-20-16-9-8-15(13-17(16)21-5-2)18-14-7-6-11-19(3)12-10-14/h8-9,13-14,18H,4-7,10-12H2,1-3H3
InChIKeyKYEDIGKUFKAKOA-UHFFFAOYSA-N
XLogP3.38
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxy-4-methoxyphenyl)-1-methylazepan-4-amine
CID 65070278
N-cyclopentyl-3-ethoxy-4-methoxyaniline
CID 43729865
N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine
CID 65070158
N-cyclobutyl-4-ethoxy-3-methylaniline
CID 115884846
4-(3-ethoxy-4-methoxyanilino)cyclohexan-1-ol
CID 106594039
N-[3-(methoxymethyl)phenyl]-1-methylazepan-4-amine
CID 65070554
1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine
CID 65070438
N-[3-[(1-methylazepan-4-yl)amino]phenyl]propanamide
CID 65071494
1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine
CID 65070389
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 43215907
N-(2,3-dihydro-1H-inden-5-yl)-1-propylazepan-4-amine
CID 65072735
1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine
CID 65070702

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine?
The IUPAC name of N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine (CID 65071088) is N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine?
The canonical SMILES for N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine is CCOc1ccc(NC2CCCN(C)CC2)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine?
The InChIKey is KYEDIGKUFKAKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-20-16-9-8-15(13-17(16)21-5-2)18-14-7-6-11-19(3)12-10-14/h8-9,13-14,18H,4-7,10-12H2,1-3H3.
What are the key properties of N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine?
N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine has a molecular weight of 292.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine is sourced from PubChem (CID 65071088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).