N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine

C13H19ClFN — CID 112651923

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
SMILESCCC(NCc1cccc(F)c1Cl)C(C)C
InChIInChI=1S/C13H19ClFN/c1-4-12(9(2)3)16-8-10-6-5-7-11(15)13(10)14/h5-7,9,12,16H,4,8H2,1-3H3
InChIKeyFNXYEBAKLMYPRE-UHFFFAOYSA-N
MW243.75 g/mol
LogP4.00
Rot. Bonds5

About N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine

N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine (PubChem CID 112651923) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
PubChem CID112651923
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
SMILESCCC(NCc1cccc(F)c1Cl)C(C)C
InChIInChI=1S/C13H19ClFN/c1-4-12(9(2)3)16-8-10-6-5-7-11(15)13(10)14/h5-7,9,12,16H,4,8H2,1-3H3
InChIKeyFNXYEBAKLMYPRE-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-N-[(2-chloro-3-fluorophenyl)methyl]propan-2-amine
CID 112654379
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 114842197
(1R)-N-[(2-chloro-3-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 103954659
3-[(2-chloro-3-fluorophenyl)methylamino]butan-1-ol
CID 112652236
N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 114130585
N-[(2-chloro-3-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 112550327
N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 115982845
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 102859822
N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 112652002
N-[(2-chloro-3-fluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 112651837
1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine
CID 107310019
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 114987154

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine (CID 112651923) is N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine is CCC(NCc1cccc(F)c1Cl)C(C)C.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine?
The InChIKey is FNXYEBAKLMYPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-4-12(9(2)3)16-8-10-6-5-7-11(15)13(10)14/h5-7,9,12,16H,4,8H2,1-3H3.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine?
N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine has a molecular weight of 243.75 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine is sourced from PubChem (CID 112651923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).