1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine

C17H19ClFNO — CID 65025532

IUPAC1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine
SMILESCOc1ccc(CNC(CCl)Cc2ccccc2)cc1F
InChIInChI=1S/C17H19ClFNO/c1-21-17-8-7-14(10-16(17)19)12-20-15(11-18)9-13-5-3-2-4-6-13/h2-8,10,15,20H,9,11-12H2,1H3
InChIKeyJJKNBNHHGBELBJ-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.77
Rot. Bonds7

About 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine

1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine (PubChem CID 65025532) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine
PubChem CID65025532
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine
SMILESCOc1ccc(CNC(CCl)Cc2ccccc2)cc1F
InChIInChI=1S/C17H19ClFNO/c1-21-17-8-7-14(10-16(17)19)12-20-15(11-18)9-13-5-3-2-4-6-13/h2-8,10,15,20H,9,11-12H2,1H3
InChIKeyJJKNBNHHGBELBJ-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxypropan-2-amine
CID 106180890
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65025834
1-chloro-N-[(2-methoxyphenyl)methyl]-3-phenylpropan-2-amine
CID 65025474
1-chloro-N-[(3-fluorophenyl)methyl]-3-phenylpropan-2-amine
CID 65025476
N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 65025817
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 55257635
4-(3-chloro-2-phenylpropyl)-2-fluoro-1-methoxybenzene
CID 66033669
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81379771
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899852
1-chloro-N-[(3-chlorophenyl)methyl]-3-phenylpropan-2-amine
CID 65025931
2-[(3-fluoro-4-methoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61246719
(1S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-pyridin-2-ylethanamine
CID 78978043

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine?
The IUPAC name of 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine (CID 65025532) is 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine.
What is the SMILES notation for 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine?
The canonical SMILES for 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine is COc1ccc(CNC(CCl)Cc2ccccc2)cc1F.
What is the InChIKey of 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine?
The InChIKey is JJKNBNHHGBELBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-21-17-8-7-14(10-16(17)19)12-20-15(11-18)9-13-5-3-2-4-6-13/h2-8,10,15,20H,9,11-12H2,1H3.
What are the key properties of 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine?
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine has a molecular weight of 307.80 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine is sourced from PubChem (CID 65025532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).