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

C18H22ClNO — CID 65021628

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
SMILESCOc1ccc(CNCCC(C)c2ccccc2)cc1Cl
InChIInChI=1S/C18H22ClNO/c1-14(16-6-4-3-5-7-16)10-11-20-13-15-8-9-18(21-2)17(19)12-15/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeyJEKJFTFNZINVRD-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.63
Rot. Bonds7

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

N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine (PubChem CID 65021628) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
PubChem CID65021628
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
SMILESCOc1ccc(CNCCC(C)c2ccccc2)cc1Cl
InChIInChI=1S/C18H22ClNO/c1-14(16-6-4-3-5-7-16)10-11-20-13-15-8-9-18(21-2)17(19)12-15/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeyJEKJFTFNZINVRD-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.63
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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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol
CID 65021347
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 65021993
(1S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 29223950
N-[(3-chlorophenyl)methyl]-3-phenylbutan-1-amine
CID 63477151
2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 132847052
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine
CID 65021766
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine
CID 65021861
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpropan-1-amine
CID 22026275
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine (CID 65021628) is N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine is COc1ccc(CNCCC(C)c2ccccc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine?
The InChIKey is JEKJFTFNZINVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-14(16-6-4-3-5-7-16)10-11-20-13-15-8-9-18(21-2)17(19)12-15/h3-9,12,14,20H,10-11,13H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine has a molecular weight of 303.83 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine is sourced from PubChem (CID 65021628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).