N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine

C13H19ClFN — CID 62538419

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
SMILESCCC(C)C(C)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-4-9(2)10(3)16-8-11-5-6-13(15)12(14)7-11/h5-7,9-10,16H,4,8H2,1-3H3
InChIKeyDMTSDASJLQKPPR-UHFFFAOYSA-N
MW243.75 g/mol
LogP4.00
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine

N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine (PubChem CID 62538419) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
PubChem CID62538419
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
SMILESCCC(C)C(C)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-4-9(2)10(3)16-8-11-5-6-13(15)12(14)7-11/h5-7,9-10,16H,4,8H2,1-3H3
InChIKeyDMTSDASJLQKPPR-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

3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 109482052
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63478552
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81145636
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376
N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
CID 107859379
2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
CID 64669963
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350945
N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine
CID 79008350
N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234241
N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 62537604

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine (CID 62538419) is N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine is CCC(C)C(C)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine?
The InChIKey is DMTSDASJLQKPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-4-9(2)10(3)16-8-11-5-6-13(15)12(14)7-11/h5-7,9-10,16H,4,8H2,1-3H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-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-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine is sourced from PubChem (CID 62538419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).