1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine

C17H28N2O — CID 65070438

IUPAC1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine
SMILESCC(C)COc1cccc(NC2CCCN(C)CC2)c1
InChIInChI=1S/C17H28N2O/c1-14(2)13-20-17-8-4-6-16(12-17)18-15-7-5-10-19(3)11-9-15/h4,6,8,12,14-15,18H,5,7,9-11,13H2,1-3H3
InChIKeyDHXBFJXRSOCYOW-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.62
Rot. Bonds5

About 1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine

1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine (PubChem CID 65070438) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine.

Molecular Properties

Compound Name1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine
PubChem CID65070438
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine
SMILESCC(C)COc1cccc(NC2CCCN(C)CC2)c1
InChIInChI=1S/C17H28N2O/c1-14(2)13-20-17-8-4-6-16(12-17)18-15-7-5-10-19(3)11-9-15/h4,6,8,12,14-15,18H,5,7,9-11,13H2,1-3H3
InChIKeyDHXBFJXRSOCYOW-UHFFFAOYSA-N
XLogP3.62
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(3-cyclopropylcyclohexyl)-3-(2-methylpropoxy)aniline
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N-[3-(methoxymethyl)phenyl]-1-methylazepan-4-amine
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N-[3-(2-methylpropoxy)phenyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364370
1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine
CID 65070389
N-(3-ethynylphenyl)-1-methylazepan-4-amine
CID 65071478
N-(3-ethoxyphenyl)-1-propylpiperidin-4-amine
CID 54864978
methyl N-[3-[(1-methylazepan-4-yl)amino]phenyl]carbamate
CID 65070487
N-[3-[(1-methylazepan-4-yl)amino]phenyl]propanamide
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CID 82727034

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine?
The IUPAC name of 1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine (CID 65070438) is 1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine.
What is the SMILES notation for 1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine?
The canonical SMILES for 1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine is CC(C)COc1cccc(NC2CCCN(C)CC2)c1.
What is the InChIKey of 1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine?
The InChIKey is DHXBFJXRSOCYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-14(2)13-20-17-8-4-6-16(12-17)18-15-7-5-10-19(3)11-9-15/h4,6,8,12,14-15,18H,5,7,9-11,13H2,1-3H3.
What are the key properties of 1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine?
1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine has a molecular weight of 276.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine is sourced from PubChem (CID 65070438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).