3-amino-1-(2-amino-5-chlorophenyl)butan-1-one

C10H13ClN2O — CID 105466420

IUPAC3-amino-1-(2-amino-5-chlorophenyl)butan-1-one
SMILESCC(N)CC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C10H13ClN2O/c1-6(12)4-10(14)8-5-7(11)2-3-9(8)13/h2-3,5-6H,4,12-13H2,1H3
InChIKeyADSPHDGQIFPMHL-UHFFFAOYSA-N
MW212.68 g/mol
LogP1.84
Rot. Bonds3

About 3-amino-1-(2-amino-5-chlorophenyl)butan-1-one

3-amino-1-(2-amino-5-chlorophenyl)butan-1-one (PubChem CID 105466420) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 3-amino-1-(2-amino-5-chlorophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(2-amino-5-chlorophenyl)butan-1-one
PubChem CID105466420
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name3-amino-1-(2-amino-5-chlorophenyl)butan-1-one
SMILESCC(N)CC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C10H13ClN2O/c1-6(12)4-10(14)8-5-7(11)2-3-9(8)13/h2-3,5-6H,4,12-13H2,1H3
InChIKeyADSPHDGQIFPMHL-UHFFFAOYSA-N
XLogP1.84
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate
CID 134123075
1-(2-amino-4-chlorophenyl)-3-methylpentan-1-one
CID 64914013
2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide
CID 126673148
4-amino-1-(2,5-dichlorophenyl)pentan-1-one
CID 116571674
1-(2-amino-5-chlorophenyl)-4-iodobutan-1-one
CID 54283118
4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
CID 116596589
2-amino-5-chloro-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 93081140
2-amino-5-chloro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 66091263
S-methyl 2-amino-5-chlorobenzenecarbothioate
CID 134117277
1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
2-amino-5-chloro-N-(3-ethylpentan-2-yl)benzamide
CID 63843254
2-amino-5-chloro-N-(4-methoxybutan-2-yl)benzamide
CID 64602381

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-amino-5-chlorophenyl)butan-1-one?
The IUPAC name of 3-amino-1-(2-amino-5-chlorophenyl)butan-1-one (CID 105466420) is 3-amino-1-(2-amino-5-chlorophenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-(2-amino-5-chlorophenyl)butan-1-one?
The canonical SMILES for 3-amino-1-(2-amino-5-chlorophenyl)butan-1-one is CC(N)CC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of 3-amino-1-(2-amino-5-chlorophenyl)butan-1-one?
The InChIKey is ADSPHDGQIFPMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O/c1-6(12)4-10(14)8-5-7(11)2-3-9(8)13/h2-3,5-6H,4,12-13H2,1H3.
What are the key properties of 3-amino-1-(2-amino-5-chlorophenyl)butan-1-one?
3-amino-1-(2-amino-5-chlorophenyl)butan-1-one has a molecular weight of 212.68 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-amino-5-chlorophenyl)butan-1-one is sourced from PubChem (CID 105466420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).