1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine

C15H22ClNO — CID 79698794

IUPAC1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine
SMILESCOc1cc(C2(N)CCCC(C)C2C)ccc1Cl
InChIInChI=1S/C15H22ClNO/c1-10-5-4-8-15(17,11(10)2)12-6-7-13(16)14(9-12)18-3/h6-7,9-11H,4-5,8,17H2,1-3H3
InChIKeyITMBTLJTAFLIRE-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.96
Rot. Bonds2

About 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine

1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine (PubChem CID 79698794) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine
PubChem CID79698794
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine
SMILESCOc1cc(C2(N)CCCC(C)C2C)ccc1Cl
InChIInChI=1S/C15H22ClNO/c1-10-5-4-8-15(17,11(10)2)12-6-7-13(16)14(9-12)18-3/h6-7,9-11H,4-5,8,17H2,1-3H3
InChIKeyITMBTLJTAFLIRE-UHFFFAOYSA-N
XLogP3.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine (CID 79698794) is 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine is COc1cc(C2(N)CCCC(C)C2C)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine?
The InChIKey is ITMBTLJTAFLIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-10-5-4-8-15(17,11(10)2)12-6-7-13(16)14(9-12)18-3/h6-7,9-11H,4-5,8,17H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine?
1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine has a molecular weight of 267.80 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine is sourced from PubChem (CID 79698794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).