N-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine

C12H17F2N — CID 82814305

IUPACN-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine
SMILESCCC(C)NCc1c(F)ccc(C)c1F
InChIInChI=1S/C12H17F2N/c1-4-9(3)15-7-10-11(13)6-5-8(2)12(10)14/h5-6,9,15H,4,7H2,1-3H3
InChIKeySTWXPZLWAMAMDU-UHFFFAOYSA-N
MW213.27 g/mol
LogP3.16
Rot. Bonds4

About N-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine

N-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine (PubChem CID 82814305) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is N-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine.

Molecular Properties

Compound NameN-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine
PubChem CID82814305
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC NameN-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine
SMILESCCC(C)NCc1c(F)ccc(C)c1F
InChIInChI=1S/C12H17F2N/c1-4-9(3)15-7-10-11(13)6-5-8(2)12(10)14/h5-6,9,15H,4,7H2,1-3H3
InChIKeySTWXPZLWAMAMDU-UHFFFAOYSA-N
XLogP3.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2,6-difluorophenyl)methyl]butan-2-amine
CID 43177297
N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 113405301
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]butan-2-amine
CID 914011
N-[(2,4,6-trimethylphenyl)methyl]butan-2-amine
CID 43177296
(2R)-N-[(2,5-difluorophenyl)methyl]butan-2-amine
CID 93284909
N-[(4-fluoronaphthalen-1-yl)methyl]butan-2-amine
CID 114088251
(2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine
CID 93116797
N-[(2,6-difluorophenyl)methyl]pentan-2-amine
CID 43177727
N-[(2,4-difluorophenyl)methyl]butan-2-amine
CID 43177291
4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 106263121
N-[(2-methylphenyl)methyl]butan-2-amine chloride
CID 19629109
4-(2,6-difluoro-3-methylphenyl)butan-2-ol
CID 82822175

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine?
The IUPAC name of N-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine (CID 82814305) is N-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine.
What is the SMILES notation for N-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine?
The canonical SMILES for N-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine is CCC(C)NCc1c(F)ccc(C)c1F.
What is the InChIKey of N-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine?
The InChIKey is STWXPZLWAMAMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-4-9(3)15-7-10-11(13)6-5-8(2)12(10)14/h5-6,9,15H,4,7H2,1-3H3.
What are the key properties of N-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine?
N-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine has a molecular weight of 213.27 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-3-methylphenyl)methyl]butan-2-amine is sourced from PubChem (CID 82814305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).