1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine

C17H27NO2 — CID 65084119

IUPAC1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine
SMILESCOc1ccc(C2(N)CCCC(C)(C)CC2)cc1OC
InChIInChI=1S/C17H27NO2/c1-16(2)8-5-9-17(18,11-10-16)13-6-7-14(19-3)15(12-13)20-4/h6-7,12H,5,8-11,18H2,1-4H3
InChIKeyGRUVKZAFPAIABA-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.85
Rot. Bonds3

About 1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine

1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine (PubChem CID 65084119) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine
PubChem CID65084119
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine
SMILESCOc1ccc(C2(N)CCCC(C)(C)CC2)cc1OC
InChIInChI=1S/C17H27NO2/c1-16(2)8-5-9-17(18,11-10-16)13-6-7-14(19-3)15(12-13)20-4/h6-7,12H,5,8-11,18H2,1-4H3
InChIKeyGRUVKZAFPAIABA-UHFFFAOYSA-N
XLogP3.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine (CID 65084119) is 1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine is COc1ccc(C2(N)CCCC(C)(C)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine?
The InChIKey is GRUVKZAFPAIABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-16(2)8-5-9-17(18,11-10-16)13-6-7-14(19-3)15(12-13)20-4/h6-7,12H,5,8-11,18H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine?
1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine is sourced from PubChem (CID 65084119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).