3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide

C12H17ClN2O2 — CID 102664624

IUPAC3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
SMILESCC(O)CCNCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-8(16)4-5-15-7-10-3-2-9(12(14)17)6-11(10)13/h2-3,6,8,15-16H,4-5,7H2,1H3,(H2,14,17)
InChIKeyUEYRNQGCWWCNNW-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.30
Rot. Bonds6

About 3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide

3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide (PubChem CID 102664624) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
PubChem CID102664624
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
SMILESCC(O)CCNCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-8(16)4-5-15-7-10-3-2-9(12(14)17)6-11(10)13/h2-3,6,8,15-16H,4-5,7H2,1H3,(H2,14,17)
InChIKeyUEYRNQGCWWCNNW-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

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[[2-(2-methylpropoxy)ethylamino]methyl]benzamide
CID 102665152
3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
CID 106862742
3-chloro-4-[(2-phenylpropylamino)methyl]benzamide
CID 102665041
4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 64913736
3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide
CID 106136322
4-[(but-3-ynylamino)methyl]-3-chlorobenzamide
CID 102664571
3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide
CID 102665106
3-chloro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 102664727
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzamide
CID 106131097
4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide
CID 102665091
3-chloro-4-[(3-propoxypropylamino)methyl]benzamide
CID 102664947

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide?
The IUPAC name of 3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide (CID 102664624) is 3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide?
The canonical SMILES for 3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide is CC(O)CCNCc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide?
The InChIKey is UEYRNQGCWWCNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-8(16)4-5-15-7-10-3-2-9(12(14)17)6-11(10)13/h2-3,6,8,15-16H,4-5,7H2,1H3,(H2,14,17).
What are the key properties of 3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide?
3-chloro-4-[(3-hydroxybutylamino)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-[(3-hydroxybutylamino)methyl]benzamide is sourced from PubChem (CID 102664624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).