3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide

C13H19ClN2O — CID 113457643

IUPAC3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide
SMILESCC(NC(=O)c1ccc(Cl)c(N)c1)C(C)(C)C
InChIInChI=1S/C13H19ClN2O/c1-8(13(2,3)4)16-12(17)9-5-6-10(14)11(15)7-9/h5-8H,15H2,1-4H3,(H,16,17)
InChIKeyNUHLXBQZZLKROL-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.09
Rot. Bonds2

About 3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide

3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide (PubChem CID 113457643) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide
PubChem CID113457643
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide
SMILESCC(NC(=O)c1ccc(Cl)c(N)c1)C(C)(C)C
InChIInChI=1S/C13H19ClN2O/c1-8(13(2,3)4)16-12(17)9-5-6-10(14)11(15)7-9/h5-8H,15H2,1-4H3,(H,16,17)
InChIKeyNUHLXBQZZLKROL-UHFFFAOYSA-N
XLogP3.09
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-chloro-N-(3,3-dimethylbutan-2-yl)benzamide
CID 113457632
3-amino-N-(1-amino-1-oxopropan-2-yl)-4-chlorobenzamide
CID 43545232
3-amino-4-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 54950805
3-amino-4-chloro-N-(1-cyclopropylethyl)benzamide
CID 43533105
3-amino-4-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 81355966
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 81359194
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170
3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide
CID 54963258
3-amino-4-chloro-N-(2-methylpropyl)benzamide
CID 838194
3-amino-4-chloro-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 103106417
3-amino-4-chloro-N-[(1R)-1-cycloheptylethyl]benzamide
CID 81392061
4-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)benzamide
CID 113266180

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide?
The IUPAC name of 3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide (CID 113457643) is 3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide.
What is the SMILES notation for 3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide?
The canonical SMILES for 3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide is CC(NC(=O)c1ccc(Cl)c(N)c1)C(C)(C)C.
What is the InChIKey of 3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide?
The InChIKey is NUHLXBQZZLKROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-8(13(2,3)4)16-12(17)9-5-6-10(14)11(15)7-9/h5-8H,15H2,1-4H3,(H,16,17).
What are the key properties of 3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide?
3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide has a molecular weight of 254.76 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide is sourced from PubChem (CID 113457643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).