4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one

C13H19NO — CID 62031141

IUPAC4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one
SMILESCC(=O)CCN(C)Cc1cccc(C)c1
InChIInChI=1S/C13H19NO/c1-11-5-4-6-13(9-11)10-14(3)8-7-12(2)15/h4-6,9H,7-8,10H2,1-3H3
InChIKeyZPQGFKNYKYZPGQ-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.41
Rot. Bonds5

About 4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one

4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one (PubChem CID 62031141) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one.

Molecular Properties

Compound Name4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one
PubChem CID62031141
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one
SMILESCC(=O)CCN(C)Cc1cccc(C)c1
InChIInChI=1S/C13H19NO/c1-11-5-4-6-13(9-11)10-14(3)8-7-12(2)15/h4-6,9H,7-8,10H2,1-3H3
InChIKeyZPQGFKNYKYZPGQ-UHFFFAOYSA-N
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
1-[methyl-[(3-methylphenyl)methyl]amino]pentan-2-one
CID 62042480
N-methyl-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 71201517
3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383732
butan-1-ol;N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
CID 143932693
N'-methyl-N'-[(3-methylphenyl)methyl]hexane-1,6-diamine
CID 61411443
methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
CID 115232585
1-cyclopropyl-2-[methyl-[(3-methylphenyl)methyl]amino]ethanone
CID 63913034
4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid
CID 115122741
2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 82125717
4-[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]butan-2-one
CID 115235761
N'-methyl-N'-[(3-methylphenyl)methyl]-N-propan-2-ylethane-1,2-diamine
CID 61411868

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one?
The IUPAC name of 4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one (CID 62031141) is 4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one.
What is the SMILES notation for 4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one?
The canonical SMILES for 4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one is CC(=O)CCN(C)Cc1cccc(C)c1.
What is the InChIKey of 4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one?
The InChIKey is ZPQGFKNYKYZPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-11-5-4-6-13(9-11)10-14(3)8-7-12(2)15/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of 4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one?
4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one has a molecular weight of 205.30 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one is sourced from PubChem (CID 62031141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).