4-amino-1-(3,4-dimethylphenyl)butan-1-one

C12H17NO — CID 55267484

IUPAC4-amino-1-(3,4-dimethylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CCCN)cc1C
InChIInChI=1S/C12H17NO/c1-9-5-6-11(8-10(9)2)12(14)4-3-7-13/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyVSOGFRNHKODYDP-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.23
Rot. Bonds4

About 4-amino-1-(3,4-dimethylphenyl)butan-1-one

4-amino-1-(3,4-dimethylphenyl)butan-1-one (PubChem CID 55267484) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-amino-1-(3,4-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(3,4-dimethylphenyl)butan-1-one
PubChem CID55267484
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-amino-1-(3,4-dimethylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CCCN)cc1C
InChIInChI=1S/C12H17NO/c1-9-5-6-11(8-10(9)2)12(14)4-3-7-13/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyVSOGFRNHKODYDP-UHFFFAOYSA-N
XLogP2.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-amino-1-(3,4-dimethylphenyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-amino-1-(3,4-dimethylphenyl)heptan-1-one
CID 116551492
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
6-amino-1-(3,4-dimethylphenyl)-4-methylhexan-1-one
CID 116581624
N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796690
7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561224
5-(3,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076500
3-amino-1-(4-ethyl-3-methylphenyl)propan-1-one
CID 117282618
3-amino-1-(3-chloro-4-methylphenyl)propan-1-one
CID 107561222
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709
3-amino-1-(4-methyl-3-phenylphenyl)propan-1-one
CID 117351467
1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3,4-dimethylphenyl)butan-1-one?
The IUPAC name of 4-amino-1-(3,4-dimethylphenyl)butan-1-one (CID 55267484) is 4-amino-1-(3,4-dimethylphenyl)butan-1-one.
What is the SMILES notation for 4-amino-1-(3,4-dimethylphenyl)butan-1-one?
The canonical SMILES for 4-amino-1-(3,4-dimethylphenyl)butan-1-one is Cc1ccc(C(=O)CCCN)cc1C.
What is the InChIKey of 4-amino-1-(3,4-dimethylphenyl)butan-1-one?
The InChIKey is VSOGFRNHKODYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-5-6-11(8-10(9)2)12(14)4-3-7-13/h5-6,8H,3-4,7,13H2,1-2H3.
What are the key properties of 4-amino-1-(3,4-dimethylphenyl)butan-1-one?
4-amino-1-(3,4-dimethylphenyl)butan-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3,4-dimethylphenyl)butan-1-one is sourced from PubChem (CID 55267484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).