1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one

C13H18ClNO — CID 79395557

IUPAC1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one
SMILESCC(C)C(=O)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-10(2)13(16)9-15(3)8-11-5-4-6-12(14)7-11/h4-7,10H,8-9H2,1-3H3
InChIKeyCDYIZWROLVSUGP-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.00
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one

1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one (PubChem CID 79395557) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one
PubChem CID79395557
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one
SMILESCC(C)C(=O)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-10(2)13(16)9-15(3)8-11-5-4-6-12(14)7-11/h4-7,10H,8-9H2,1-3H3
InChIKeyCDYIZWROLVSUGP-UHFFFAOYSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl-methylamino]propan-2-one
CID 60650818
2-[(3-chlorophenyl)methyl-methylamino]-N,N-di(propan-2-yl)acetamide
CID 78790298
N-(3-chlorophenyl)-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 9251258
4-[(3-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82776807
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
CID 123748358
2-[(3-chlorophenyl)methyl-methylamino]-N-heptan-2-ylacetamide
CID 56827984
2-[(3-chlorophenyl)methyl-methylamino]-N-[(2S)-heptan-2-yl]acetamide
CID 94897707
2-[(3-chlorophenyl)methyl-methylamino]-1-(2,5-difluorophenyl)ethanone
CID 60650523
1-(3-bromophenyl)-2-[(3-chlorophenyl)methyl-methylamino]ethanone
CID 62051685
N-[1-(4-bromophenyl)ethyl]-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 55354120
2-[(3-chlorophenyl)methyl-methylamino]-N-(2-ethylphenyl)acetamide
CID 26510093
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride
CID 50988303

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one (CID 79395557) is 1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one is CC(C)C(=O)CN(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one?
The InChIKey is CDYIZWROLVSUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10(2)13(16)9-15(3)8-11-5-4-6-12(14)7-11/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one?
1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one has a molecular weight of 239.75 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one is sourced from PubChem (CID 79395557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).