1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine

C12H17F2N — CID 79724390

IUPAC1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine
SMILESCc1cc(C(N)CC(C)C)c(F)cc1F
InChIInChI=1S/C12H17F2N/c1-7(2)4-12(15)9-5-8(3)10(13)6-11(9)14/h5-7,12H,4,15H2,1-3H3
InChIKeyJOODTSNMQQVKRJ-UHFFFAOYSA-N
MW213.27 g/mol
LogP3.32
Rot. Bonds3

About 1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine

1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine (PubChem CID 79724390) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine
PubChem CID79724390
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine
SMILESCc1cc(C(N)CC(C)C)c(F)cc1F
InChIInChI=1S/C12H17F2N/c1-7(2)4-12(15)9-5-8(3)10(13)6-11(9)14/h5-7,12H,4,15H2,1-3H3
InChIKeyJOODTSNMQQVKRJ-UHFFFAOYSA-N
XLogP3.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine
CID 83988506
methyl 5-amino-5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoate
CID 79731967
1-(2,4-difluoro-5-methylphenyl)decan-1-amine
CID 79723933
1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-amine
CID 62791857
1-(2-fluoro-5-methylphenyl)-3,5-dimethylhexan-1-amine
CID 114201084
(1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209640
1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine
CID 105039225
2-amino-2-(2-fluoro-4,5-dimethylphenyl)ethanol
CID 84769051
1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene
CID 130816961
1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 115820220
1-(2,4-difluoro-5-methylphenyl)-2-(2,5-dimethylphenyl)ethanamine
CID 79724685
2-(2,6-dichlorophenyl)-1-(2,4-difluoro-5-methylphenyl)ethanamine
CID 115830073

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine?
The IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine (CID 79724390) is 1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine is Cc1cc(C(N)CC(C)C)c(F)cc1F.
What is the InChIKey of 1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine?
The InChIKey is JOODTSNMQQVKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-7(2)4-12(15)9-5-8(3)10(13)6-11(9)14/h5-7,12H,4,15H2,1-3H3.
What are the key properties of 1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine?
1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine has a molecular weight of 213.27 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 79724390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).