N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine

C15H22ClNO — CID 114146369

IUPACN-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine
SMILESClC1CCCC(CNCCOc2ccccc2)C1
InChIInChI=1S/C15H22ClNO/c16-14-6-4-5-13(11-14)12-17-9-10-18-15-7-2-1-3-8-15/h1-3,7-8,13-14,17H,4-6,9-12H2
InChIKeyHZAHDMNZXRICST-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.45
Rot. Bonds6

About N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine

N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine (PubChem CID 114146369) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine
PubChem CID114146369
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine
SMILESClC1CCCC(CNCCOc2ccccc2)C1
InChIInChI=1S/C15H22ClNO/c16-14-6-4-5-13(11-14)12-17-9-10-18-15-7-2-1-3-8-15/h1-3,7-8,13-14,17H,4-6,9-12H2
InChIKeyHZAHDMNZXRICST-UHFFFAOYSA-N
XLogP3.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine (CID 114146369) is N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine is ClC1CCCC(CNCCOc2ccccc2)C1.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine?
The InChIKey is HZAHDMNZXRICST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c16-14-6-4-5-13(11-14)12-17-9-10-18-15-7-2-1-3-8-15/h1-3,7-8,13-14,17H,4-6,9-12H2.
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine?
N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine has a molecular weight of 267.80 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine is sourced from PubChem (CID 114146369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).