N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine

C16H26N2O2 — CID 103981019

IUPACN-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine
SMILESCOc1ccc(C(C)NC2CCCNCC2)c(OC)c1
InChIInChI=1S/C16H26N2O2/c1-12(18-13-5-4-9-17-10-8-13)15-7-6-14(19-2)11-16(15)20-3/h6-7,11-13,17-18H,4-5,8-10H2,1-3H3
InChIKeyQKJSNRJYWNYSEA-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.50
Rot. Bonds5

About N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine

N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine (PubChem CID 103981019) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine
PubChem CID103981019
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC NameN-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine
SMILESCOc1ccc(C(C)NC2CCCNCC2)c(OC)c1
InChIInChI=1S/C16H26N2O2/c1-12(18-13-5-4-9-17-10-8-13)15-7-6-14(19-2)11-16(15)20-3/h6-7,11-13,17-18H,4-5,8-10H2,1-3H3
InChIKeyQKJSNRJYWNYSEA-UHFFFAOYSA-N
XLogP2.50
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,4-dimethoxyphenyl)ethyl]cyclohexanamine
CID 43189974
N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine
CID 103982575
N-[1-(2,4-dimethoxyphenyl)ethyl]thiolan-3-amine
CID 43674270
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]cyclopentanamine
CID 43756493
2-[1-(cycloheptylamino)ethyl]-5-methoxyphenol
CID 43202473
N-[1-(2,4-dimethoxyphenyl)ethyl]-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 75427981
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-ethoxycyclobutan-1-amine
CID 115903402
(2,4-dimethoxyphenyl)-piperidin-4-ylmethanol
CID 79024060
2-(cyclopentylamino)-2-(2,4-dimethoxyphenyl)acetonitrile
CID 54894505
2-(cyclopentylamino)-2-(2,4-dimethoxyphenyl)ethanol
CID 61056168
N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidin-3-amine
CID 81370566
(R)-(2,4-dimethoxyphenyl)-piperidin-4-ylmethanamine;hydrochloride
CID 171314189

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine?
The IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine (CID 103981019) is N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine.
What is the SMILES notation for N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine?
The canonical SMILES for N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine is COc1ccc(C(C)NC2CCCNCC2)c(OC)c1.
What is the InChIKey of N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine?
The InChIKey is QKJSNRJYWNYSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(18-13-5-4-9-17-10-8-13)15-7-6-14(19-2)11-16(15)20-3/h6-7,11-13,17-18H,4-5,8-10H2,1-3H3.
What are the key properties of N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine?
N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine has a molecular weight of 278.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine is sourced from PubChem (CID 103981019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).