1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine

C18H29NO2 — CID 65081082

IUPAC1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine
SMILESCCOc1ccc(C2(N)CCCC(C)CC2)cc1OCC
InChIInChI=1S/C18H29NO2/c1-4-20-16-9-8-15(13-17(16)21-5-2)18(19)11-6-7-14(3)10-12-18/h8-9,13-14H,4-7,10-12,19H2,1-3H3
InChIKeyQNWBVOWQSDPGDD-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.24
Rot. Bonds5

About 1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine

1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine (PubChem CID 65081082) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine
PubChem CID65081082
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine
SMILESCCOc1ccc(C2(N)CCCC(C)CC2)cc1OCC
InChIInChI=1S/C18H29NO2/c1-4-20-16-9-8-15(13-17(16)21-5-2)18(19)11-6-7-14(3)10-12-18/h8-9,13-14H,4-7,10-12,19H2,1-3H3
InChIKeyQNWBVOWQSDPGDD-UHFFFAOYSA-N
XLogP4.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine?
The IUPAC name of 1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine (CID 65081082) is 1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine is CCOc1ccc(C2(N)CCCC(C)CC2)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine?
The InChIKey is QNWBVOWQSDPGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-20-16-9-8-15(13-17(16)21-5-2)18(19)11-6-7-14(3)10-12-18/h8-9,13-14H,4-7,10-12,19H2,1-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine?
1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-4-methylcycloheptan-1-amine is sourced from PubChem (CID 65081082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).