N-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine

C17H26ClN — CID 106862699

IUPACN-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine
SMILESCc1ccc(CNCCC2CCCC(C)C2)c(Cl)c1
InChIInChI=1S/C17H26ClN/c1-13-4-3-5-15(10-13)8-9-19-12-16-7-6-14(2)11-17(16)18/h6-7,11,13,15,19H,3-5,8-10,12H2,1-2H3
InChIKeyTZPIUNYTMOVNIU-UHFFFAOYSA-N
MW279.86 g/mol
LogP4.95
Rot. Bonds5

About N-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine

N-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine (PubChem CID 106862699) has the molecular formula C17H26ClN and a molecular weight of 279.86 g/mol. Its IUPAC name is N-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine
PubChem CID106862699
Molecular FormulaC17H26ClN
Molecular Weight279.86 g/mol
Exact Mass279.18
IUPAC NameN-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine
SMILESCc1ccc(CNCCC2CCCC(C)C2)c(Cl)c1
InChIInChI=1S/C17H26ClN/c1-13-4-3-5-15(10-13)8-9-19-12-16-7-6-14(2)11-17(16)18/h6-7,11,13,15,19H,3-5,8-10,12H2,1-2H3
InChIKeyTZPIUNYTMOVNIU-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.86
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine?
The IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine (CID 106862699) is N-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine.
What is the SMILES notation for N-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine?
The canonical SMILES for N-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine is Cc1ccc(CNCCC2CCCC(C)C2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine?
The InChIKey is TZPIUNYTMOVNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN/c1-13-4-3-5-15(10-13)8-9-19-12-16-7-6-14(2)11-17(16)18/h6-7,11,13,15,19H,3-5,8-10,12H2,1-2H3.
What are the key properties of N-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine?
N-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine has a molecular weight of 279.86 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-methylphenyl)methyl]-2-(3-methylcyclohexyl)ethanamine is sourced from PubChem (CID 106862699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).