N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine

C16H25NO3 — CID 65076929

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine
SMILESCOc1ccc(CCNC2CCCOCC2)cc1OC
InChIInChI=1S/C16H25NO3/c1-18-15-6-5-13(12-16(15)19-2)7-9-17-14-4-3-10-20-11-8-14/h5-6,12,14,17H,3-4,7-11H2,1-2H3
InChIKeyNKSFQXADGVVIMT-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.40
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine (PubChem CID 65076929) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine
PubChem CID65076929
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine
SMILESCOc1ccc(CCNC2CCCOCC2)cc1OC
InChIInChI=1S/C16H25NO3/c1-18-15-6-5-13(12-16(15)19-2)7-9-17-14-4-3-10-20-11-8-14/h5-6,12,14,17H,3-4,7-11H2,1-2H3
InChIKeyNKSFQXADGVVIMT-UHFFFAOYSA-N
XLogP2.40
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]oxan-4-amine
CID 43608339
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclohexan-1-amine
CID 2846430
N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine
CID 62871405
N-[(3,4-dimethoxyphenyl)methyl]oxan-3-amine
CID 63360173
cis-(1S,3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclopentan-1-amine
CID 30979844
2-[3-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylethanamine
CID 117417850
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclopentan-1-amine
CID 65046529
2-(3,4-dimethoxyphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43191422
N-[2-(3-ethyl-4-methoxyphenyl)ethyl]cyclopropanamine
CID 94682821
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]oxan-3-amine
CID 63359784
N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-9-azabicyclo[4.2.1]nonan-3-amine
CID 166264057
N-(2-pyridin-3-ylethyl)oxepan-4-amine
CID 65082158

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine (CID 65076929) is N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine is COc1ccc(CCNC2CCCOCC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine?
The InChIKey is NKSFQXADGVVIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-18-15-6-5-13(12-16(15)19-2)7-9-17-14-4-3-10-20-11-8-14/h5-6,12,14,17H,3-4,7-11H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine has a molecular weight of 279.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine is sourced from PubChem (CID 65076929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).