1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine

C12H17ClFNO — CID 106180822

IUPAC1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine
SMILESCOCC(CCl)NCc1ccc(F)cc1C
InChIInChI=1S/C12H17ClFNO/c1-9-5-11(14)4-3-10(9)7-15-12(6-13)8-16-2/h3-5,12,15H,6-8H2,1-2H3
InChIKeyGUUXRTKNJKMBJN-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.48
Rot. Bonds6

About 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine

1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine (PubChem CID 106180822) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine
PubChem CID106180822
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine
SMILESCOCC(CCl)NCc1ccc(F)cc1C
InChIInChI=1S/C12H17ClFNO/c1-9-5-11(14)4-3-10(9)7-15-12(6-13)8-16-2/h3-5,12,15H,6-8H2,1-2H3
InChIKeyGUUXRTKNJKMBJN-UHFFFAOYSA-N
XLogP2.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.48
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

4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine
CID 106152583
N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65048786
1-chloro-N-[(4-fluorophenyl)methyl]-3-methoxypropan-2-amine
CID 106180782
3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103793171
N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine
CID 106180570
N-(1-chloro-3-methoxypropan-2-yl)-5-fluoro-2-methylbenzamide
CID 106182347
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxypropan-2-amine
CID 106180890
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-3-methoxypropan-2-amine
CID 106181138
2-[(4-fluoro-2-methylphenyl)methylamino]propan-1-ol
CID 62135072
N-[(4-fluoro-2-methylphenyl)methyl]-4-methoxybutan-1-amine
CID 62134113
N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 104854261
(1S)-N-[(4-fluoro-2-methylphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81398001

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine?
The IUPAC name of 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine (CID 106180822) is 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine.
What is the SMILES notation for 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine?
The canonical SMILES for 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine is COCC(CCl)NCc1ccc(F)cc1C.
What is the InChIKey of 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine?
The InChIKey is GUUXRTKNJKMBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-9-5-11(14)4-3-10(9)7-15-12(6-13)8-16-2/h3-5,12,15H,6-8H2,1-2H3.
What are the key properties of 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine?
1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine has a molecular weight of 245.72 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine is sourced from PubChem (CID 106180822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).