4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one

C13H19NO2 — CID 60648128

IUPAC4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
SMILESCOc1cccc(CN(C)CCC(C)=O)c1
InChIInChI=1S/C13H19NO2/c1-11(15)7-8-14(2)10-12-5-4-6-13(9-12)16-3/h4-6,9H,7-8,10H2,1-3H3
InChIKeyFQRVJTQZFNQBQT-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.11
Rot. Bonds6

About 4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one

4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one (PubChem CID 60648128) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
PubChem CID60648128
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
SMILESCOc1cccc(CN(C)CCC(C)=O)c1
InChIInChI=1S/C13H19NO2/c1-11(15)7-8-14(2)10-12-5-4-6-13(9-12)16-3/h4-6,9H,7-8,10H2,1-3H3
InChIKeyFQRVJTQZFNQBQT-UHFFFAOYSA-N
XLogP2.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one
CID 62031141
6-[(3-methoxyphenyl)methyl-methylamino]hexan-1-ol
CID 103737738
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
1-cyclopropyl-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
CID 63912379
methyl 3-[(3-methoxyphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620273
N-(3-aminopropyl)-2-[(3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 61420595
N-[2-(3-methoxyphenyl)ethyl]-N-methylacetamide
CID 115191366
dimethylamino-[(3-methoxyphenyl)methyl]carbamic acid
CID 90758333
4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
CID 60690539
2-ethoxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 63073004

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one?
The IUPAC name of 4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one (CID 60648128) is 4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one is COc1cccc(CN(C)CCC(C)=O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one?
The InChIKey is FQRVJTQZFNQBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11(15)7-8-14(2)10-12-5-4-6-13(9-12)16-3/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of 4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one?
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one is sourced from PubChem (CID 60648128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).