N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine

C17H20ClNO2 — CID 65021861

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine
SMILESCOc1ccc(CNCCCOc2ccccc2)cc1Cl
InChIInChI=1S/C17H20ClNO2/c1-20-17-9-8-14(12-16(17)18)13-19-10-5-11-21-15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11,13H2,1H3
InChIKeyQEWPQISXWHMLSO-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.91
Rot. Bonds8

About N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine (PubChem CID 65021861) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine
PubChem CID65021861
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine
SMILESCOc1ccc(CNCCCOc2ccccc2)cc1Cl
InChIInChI=1S/C17H20ClNO2/c1-20-17-9-8-14(12-16(17)18)13-19-10-5-11-21-15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11,13H2,1H3
InChIKeyQEWPQISXWHMLSO-UHFFFAOYSA-N
XLogP3.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine
CID 65021766
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 65021993
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine
CID 62936941
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)methanamine
CID 65022037
2-[[4-methoxy-3-(2-phenoxyethoxy)phenyl]methylamino]ethanol
CID 92928810
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 65021628
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
CID 106787317
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine (CID 65021861) is N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine is COc1ccc(CNCCCOc2ccccc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine?
The InChIKey is QEWPQISXWHMLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-20-17-9-8-14(12-16(17)18)13-19-10-5-11-21-15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11,13H2,1H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine has a molecular weight of 305.81 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 65021861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).