1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine

C17H26ClNO — CID 64729400

IUPAC1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OC2CC(C)CC(C)C2)cc1Cl
InChIInChI=1S/C17H26ClNO/c1-11-7-12(2)9-15(8-11)20-14-5-6-16(13(3)19-4)17(18)10-14/h5-6,10-13,15,19H,7-9H2,1-4H3
InChIKeyPIMQCNKDYURJOA-UHFFFAOYSA-N
MW295.85 g/mol
LogP4.82
Rot. Bonds4

About 1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine

1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine (PubChem CID 64729400) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine
PubChem CID64729400
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OC2CC(C)CC(C)C2)cc1Cl
InChIInChI=1S/C17H26ClNO/c1-11-7-12(2)9-15(8-11)20-14-5-6-16(13(3)19-4)17(18)10-14/h5-6,10-13,15,19H,7-9H2,1-4H3
InChIKeyPIMQCNKDYURJOA-UHFFFAOYSA-N
XLogP4.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine?
The IUPAC name of 1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine (CID 64729400) is 1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine is CNC(C)c1ccc(OC2CC(C)CC(C)C2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine?
The InChIKey is PIMQCNKDYURJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-11-7-12(2)9-15(8-11)20-14-5-6-16(13(3)19-4)17(18)10-14/h5-6,10-13,15,19H,7-9H2,1-4H3.
What are the key properties of 1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine?
1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine has a molecular weight of 295.85 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3,5-dimethylcyclohexyl)oxyphenyl]-N-methylethanamine is sourced from PubChem (CID 64729400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).