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

C13H19ClFN — CID 114349189

IUPAC2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine
SMILESCc1cc(F)ccc1CNCC(Cl)C(C)C
InChIInChI=1S/C13H19ClFN/c1-9(2)13(14)8-16-7-11-4-5-12(15)6-10(11)3/h4-6,9,13,16H,7-8H2,1-3H3
InChIKeyFOMFJXSXZONESU-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.49
Rot. Bonds5

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

2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 114349189) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine
PubChem CID114349189
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine
SMILESCc1cc(F)ccc1CNCC(Cl)C(C)C
InChIInChI=1S/C13H19ClFN/c1-9(2)13(14)8-16-7-11-4-5-12(15)6-10(11)3/h4-6,9,13,16H,7-8H2,1-3H3
InChIKeyFOMFJXSXZONESU-UHFFFAOYSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluoro-2-methylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64570448
1-N-cyclopropyl-2-N-[(4-fluoro-2-methylphenyl)methyl]propane-1,2-diamine
CID 113407488
N-ethyl-2-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine
CID 114348792
(4-fluoro-2-methylphenyl)methylhydrazine
CID 62134816
2-[(4-fluoro-2-methylphenyl)methylamino]propan-1-ol
CID 62135072
3-(4-fluoro-2-methylphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 64664397
5-[(4-fluoro-2-methylphenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 111468002
N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65048786
N-[(4-fluoro-2-methylphenyl)methyl]-4-methoxybutan-1-amine
CID 62134113
(2S)-N-[(2,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 59084805
N-[(2,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 21355535
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 102620150

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of 2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine (CID 114349189) is 2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine is Cc1cc(F)ccc1CNCC(Cl)C(C)C.
What is the InChIKey of 2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is FOMFJXSXZONESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-9(2)13(14)8-16-7-11-4-5-12(15)6-10(11)3/h4-6,9,13,16H,7-8H2,1-3H3.
What are the key properties of 2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine?
2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 243.75 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 114349189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).