N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine

C17H20ClNO — CID 166628347

IUPACN-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIInChI=1S/C17H20ClNO/c1-3-10-19-12-13-8-9-16(18)15(11-13)14-6-4-5-7-17(14)20-2/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyCWLJQCPGPBYWFX-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.52
Rot. Bonds6

About N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine

N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine (PubChem CID 166628347) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine
PubChem CID166628347
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC NameN-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIInChI=1S/C17H20ClNO/c1-3-10-19-12-13-8-9-16(18)15(11-13)14-6-4-5-7-17(14)20-2/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyCWLJQCPGPBYWFX-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.52
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 N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine (CID 166628347) is N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)c(-c2ccccc2OC)c1.
What is the InChIKey of N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine?
The InChIKey is CWLJQCPGPBYWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-10-19-12-13-8-9-16(18)15(11-13)14-6-4-5-7-17(14)20-2/h4-9,11,19H,3,10,12H2,1-2H3.
What are the key properties of N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine?
N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine has a molecular weight of 289.81 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 166628347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).