N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine

C12H17ClFN — CID 102615662

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine
SMILESCCC(C)CNCc1cc(F)ccc1Cl
InChIInChI=1S/C12H17ClFN/c1-3-9(2)7-15-8-10-6-11(14)4-5-12(10)13/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyBMVNBYQPFOWLIA-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.61
Rot. Bonds5

About N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine

N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine (PubChem CID 102615662) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine
PubChem CID102615662
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine
SMILESCCC(C)CNCc1cc(F)ccc1Cl
InChIInChI=1S/C12H17ClFN/c1-3-9(2)7-15-8-10-6-11(14)4-5-12(10)13/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyBMVNBYQPFOWLIA-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 102620150
1-[(2-chloro-5-fluorophenyl)methylamino]butan-2-ol
CID 102615984
N-[(2-chloro-5-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 102615629
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461305
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 102615547
N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine
CID 102615324
1-(2-chloro-5-fluorophenyl)-4-methylhexan-2-ol
CID 102623078
1-[(2-chloro-5-fluorophenyl)methylamino]-2-methylbutan-2-ol
CID 102615748
2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 102620250
2-[(2-chloro-5-fluorophenyl)methylamino]propan-1-ol
CID 102615479
N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 102616001

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine (CID 102615662) is N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine is CCC(C)CNCc1cc(F)ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine?
The InChIKey is BMVNBYQPFOWLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-3-9(2)7-15-8-10-6-11(14)4-5-12(10)13/h4-6,9,15H,3,7-8H2,1-2H3.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine?
N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine is sourced from PubChem (CID 102615662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).