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

C13H19ClFN — CID 114349198

IUPAC4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine
SMILESCc1cc(F)ccc1CNC(C)(C)CCCl
InChIInChI=1S/C13H19ClFN/c1-10-8-12(15)5-4-11(10)9-16-13(2,3)6-7-14/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyAOWYMJFFZRWMNO-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.63
Rot. Bonds5

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

4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine (PubChem CID 114349198) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine
PubChem CID114349198
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine
SMILESCc1cc(F)ccc1CNC(C)(C)CCCl
InChIInChI=1S/C13H19ClFN/c1-10-8-12(15)5-4-11(10)9-16-13(2,3)6-7-14/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyAOWYMJFFZRWMNO-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
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

1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine
CID 114349105
3-[(4-fluoro-2-methylphenyl)methylamino]-3-methylbutanamide
CID 104580146
2-[(4-fluoro-2-methylphenyl)methylamino]-2-methylpentanoic acid
CID 65055742
3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115134701
2-ethyl-2-[(4-fluoro-2-methylphenyl)methylamino]propane-1,3-diol
CID 107864906
(4-fluoro-2-methylphenyl)methylhydrazine
CID 62134816
4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine
CID 114934231
N-[(4-chloro-2-methylphenyl)methyl]-2-methylbutan-2-amine
CID 104854099
N-[(4-fluoro-2-methylphenyl)methyl]-2,4,6-trimethylaniline
CID 63448392
N-[(4-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 62125415
1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene
CID 114349941
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine
CID 106152583

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine?
The IUPAC name of 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine (CID 114349198) is 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine.
What is the SMILES notation for 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine?
The canonical SMILES for 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine is Cc1cc(F)ccc1CNC(C)(C)CCCl.
What is the InChIKey of 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine?
The InChIKey is AOWYMJFFZRWMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-10-8-12(15)5-4-11(10)9-16-13(2,3)6-7-14/h4-5,8,16H,6-7,9H2,1-3H3.
What are the key properties of 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine?
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine has a molecular weight of 243.75 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine is sourced from PubChem (CID 114349198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).