3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide

C12H17ClN2O2 — CID 102664053

IUPAC3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
SMILESCCC(CO)NCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-2-10(7-16)15-6-9-4-3-8(12(14)17)5-11(9)13/h3-5,10,15-16H,2,6-7H2,1H3,(H2,14,17)
InChIKeyOBQSYZSVSIGGLR-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.30
Rot. Bonds6

About 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide

3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide (PubChem CID 102664053) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
PubChem CID102664053
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
SMILESCCC(CO)NCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-2-10(7-16)15-6-9-4-3-8(12(14)17)5-11(9)13/h3-5,10,15-16H,2,6-7H2,1H3,(H2,14,17)
InChIKeyOBQSYZSVSIGGLR-UHFFFAOYSA-N
XLogP1.30
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
CID 43499793
3-chloro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 102664727
4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide
CID 102665091
3-chloro-4-[[1-(4-chlorophenyl)ethylamino]methyl]benzamide
CID 102664284
3-chloro-4-[(1-cyclobutylethylamino)methyl]benzamide
CID 102665133
3-chloro-4-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667113
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
3-fluoro-4-[(hexan-3-ylamino)methyl]benzamide
CID 62118950
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide
CID 102664298
(2R)-2-[(2,5-dichlorophenyl)methylamino]butan-1-ol
CID 96919096

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide?
The IUPAC name of 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide (CID 102664053) is 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide?
The canonical SMILES for 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide is CCC(CO)NCc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide?
The InChIKey is OBQSYZSVSIGGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-2-10(7-16)15-6-9-4-3-8(12(14)17)5-11(9)13/h3-5,10,15-16H,2,6-7H2,1H3,(H2,14,17).
What are the key properties of 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide?
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide has a molecular weight of 256.73 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide is sourced from PubChem (CID 102664053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).