4-[2-(3-methylphenyl)ethylamino]butan-2-one

C13H19NO — CID 115235975

IUPAC4-[2-(3-methylphenyl)ethylamino]butan-2-one
SMILESCC(=O)CCNCCc1cccc(C)c1
InChIInChI=1S/C13H19NO/c1-11-4-3-5-13(10-11)7-9-14-8-6-12(2)15/h3-5,10,14H,6-9H2,1-2H3
InChIKeyZMQFPIAHMITCPB-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.11
Rot. Bonds6

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

4-[2-(3-methylphenyl)ethylamino]butan-2-one (PubChem CID 115235975) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)ethylamino]butan-2-one.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)ethylamino]butan-2-one
PubChem CID115235975
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-[2-(3-methylphenyl)ethylamino]butan-2-one
SMILESCC(=O)CCNCCc1cccc(C)c1
InChIInChI=1S/C13H19NO/c1-11-4-3-5-13(10-11)7-9-14-8-6-12(2)15/h3-5,10,14H,6-9H2,1-2H3
InChIKeyZMQFPIAHMITCPB-UHFFFAOYSA-N
XLogP2.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-methylphenyl)ethylamino]propan-2-one
CID 115235071
N,N-dimethyl-3-[2-(3-methylphenyl)ethylamino]propanamide
CID 55062373
N-ethyl-3-[2-(3-methylphenyl)ethylamino]propanamide
CID 62325702
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
1-[(3-methylphenyl)methyl]-3-(3-oxobutyl)urea
CID 108895266
(Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid
CID 103247981
5-[2-(3-methylphenyl)ethylamino]pentan-1-ol
CID 62315190
2-[2-(3-methylphenyl)ethylamino]-N-propan-2-ylacetamide
CID 62314829
3-acetamido-N-[2-(3-methylphenyl)ethyl]propanamide
CID 110354308
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
CID 115215880
2-amino-3-[2-(3-methylphenyl)ethylamino]propanamide
CID 103248005

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenyl)ethylamino]butan-2-one?
The IUPAC name of 4-[2-(3-methylphenyl)ethylamino]butan-2-one (CID 115235975) is 4-[2-(3-methylphenyl)ethylamino]butan-2-one.
What is the SMILES notation for 4-[2-(3-methylphenyl)ethylamino]butan-2-one?
The canonical SMILES for 4-[2-(3-methylphenyl)ethylamino]butan-2-one is CC(=O)CCNCCc1cccc(C)c1.
What is the InChIKey of 4-[2-(3-methylphenyl)ethylamino]butan-2-one?
The InChIKey is ZMQFPIAHMITCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-11-4-3-5-13(10-11)7-9-14-8-6-12(2)15/h3-5,10,14H,6-9H2,1-2H3.
What are the key properties of 4-[2-(3-methylphenyl)ethylamino]butan-2-one?
4-[2-(3-methylphenyl)ethylamino]butan-2-one has a molecular weight of 205.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)ethylamino]butan-2-one is sourced from PubChem (CID 115235975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).