2-(4-chlorophenyl)-5-methoxypentan-1-amine

C12H18ClNO — CID 79441976

IUPAC2-(4-chlorophenyl)-5-methoxypentan-1-amine
SMILESCOCCCC(CN)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO/c1-15-8-2-3-11(9-14)10-4-6-12(13)7-5-10/h4-7,11H,2-3,8-9,14H2,1H3
InChIKeyKBMZRAMRDRFCRF-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.81
Rot. Bonds6

About 2-(4-chlorophenyl)-5-methoxypentan-1-amine

2-(4-chlorophenyl)-5-methoxypentan-1-amine (PubChem CID 79441976) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methoxypentan-1-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methoxypentan-1-amine
PubChem CID79441976
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name2-(4-chlorophenyl)-5-methoxypentan-1-amine
SMILESCOCCCC(CN)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO/c1-15-8-2-3-11(9-14)10-4-6-12(13)7-5-10/h4-7,11H,2-3,8-9,14H2,1H3
InChIKeyKBMZRAMRDRFCRF-UHFFFAOYSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(4-chlorophenyl)-5-methoxypentan-1-amine?
The IUPAC name of 2-(4-chlorophenyl)-5-methoxypentan-1-amine (CID 79441976) is 2-(4-chlorophenyl)-5-methoxypentan-1-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methoxypentan-1-amine?
The canonical SMILES for 2-(4-chlorophenyl)-5-methoxypentan-1-amine is COCCCC(CN)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methoxypentan-1-amine?
The InChIKey is KBMZRAMRDRFCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-15-8-2-3-11(9-14)10-4-6-12(13)7-5-10/h4-7,11H,2-3,8-9,14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-methoxypentan-1-amine?
2-(4-chlorophenyl)-5-methoxypentan-1-amine has a molecular weight of 227.74 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methoxypentan-1-amine is sourced from PubChem (CID 79441976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).