1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone

C13H20N2O — CID 112509851

IUPAC1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(NCCC(C)CN)c1
InChIInChI=1S/C13H20N2O/c1-10(9-14)6-7-15-13-5-3-4-12(8-13)11(2)16/h3-5,8,10,15H,6-7,9,14H2,1-2H3
InChIKeyTZAZMTCLQSNQBS-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.29
Rot. Bonds6

About 1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone

1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone (PubChem CID 112509851) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone
PubChem CID112509851
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(NCCC(C)CN)c1
InChIInChI=1S/C13H20N2O/c1-10(9-14)6-7-15-13-5-3-4-12(8-13)11(2)16/h3-5,8,10,15H,6-7,9,14H2,1-2H3
InChIKeyTZAZMTCLQSNQBS-UHFFFAOYSA-N
XLogP2.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(4-amino-3-methylbutyl)amino]benzoate
CID 114987360
1-[3-(2-fluoropropylamino)phenyl]ethanone
CID 84666212
3-(3-hydroxybutylamino)benzoic acid
CID 102823082
methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate
CID 82012045
1-[3-(2,2,2-trifluoroethylamino)phenyl]ethanone
CID 84682465
N-(3-acetylphenyl)-5-(3-methylbutylamino)pyridine-2-carboxamide
CID 109195666
1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864038
N-(3-acetylphenyl)-2-(aminomethyl)butanamide
CID 65229339
1-[3-(2-methylprop-2-enylamino)phenyl]ethanone
CID 82096283
N-(3-acetylphenyl)-3-amino-2,2-dimethylpropanamide
CID 81484636
[3-(3-methylbutylamino)phenyl]urea
CID 43744542
3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
CID 81087394

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone (CID 112509851) is 1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone is CC(=O)c1cccc(NCCC(C)CN)c1.
What is the InChIKey of 1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone?
The InChIKey is TZAZMTCLQSNQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-10(9-14)6-7-15-13-5-3-4-12(8-13)11(2)16/h3-5,8,10,15H,6-7,9,14H2,1-2H3.
What are the key properties of 1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone?
1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone has a molecular weight of 220.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-amino-3-methylbutyl)amino]phenyl]ethanone is sourced from PubChem (CID 112509851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).