1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one

C13H19ClN2O — CID 142270738

IUPAC1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one
SMILESCNCCCNC(C(C)=O)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-10(17)13(16-8-4-7-15-2)11-5-3-6-12(14)9-11/h3,5-6,9,13,15-16H,4,7-8H2,1-2H3
InChIKeyHNGJYDWVXKMEKM-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.17
Rot. Bonds7

About 1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one

1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one (PubChem CID 142270738) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one
PubChem CID142270738
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one
SMILESCNCCCNC(C(C)=O)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-10(17)13(16-8-4-7-15-2)11-5-3-6-12(14)9-11/h3,5-6,9,13,15-16H,4,7-8H2,1-2H3
InChIKeyHNGJYDWVXKMEKM-UHFFFAOYSA-N
XLogP2.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 81372625
2-(3-chlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 54895368
2-(3-chlorophenyl)-2-[2-(dimethylamino)ethylamino]acetamide
CID 60996063
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
N-[2-(3-chlorophenyl)-2-methoxyethyl]-4-(methylamino)butanamide
CID 119807214
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903
2-acetamido-2-(3-chlorophenyl)acetamide
CID 121264323
methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 54894670
4-N-[1-(3-chlorophenyl)ethyl]-1-N,4-N-dimethylpentane-1,4-diamine
CID 55142410
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
CID 169452771

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one?
The IUPAC name of 1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one (CID 142270738) is 1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one is CNCCCNC(C(C)=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one?
The InChIKey is HNGJYDWVXKMEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-10(17)13(16-8-4-7-15-2)11-5-3-6-12(14)9-11/h3,5-6,9,13,15-16H,4,7-8H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one?
1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one has a molecular weight of 254.76 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-[3-(methylamino)propylamino]propan-2-one is sourced from PubChem (CID 142270738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).