4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide

C12H15ClN2O — CID 102665091

IUPAC4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide
SMILESC=CC(C)NCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H15ClN2O/c1-3-8(2)15-7-10-5-4-9(12(14)16)6-11(10)13/h3-6,8,15H,1,7H2,2H3,(H2,14,16)
InChIKeyHUUDVPHJYUHYJW-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.10
Rot. Bonds5

About 4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide

4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide (PubChem CID 102665091) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide
PubChem CID102665091
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide
SMILESC=CC(C)NCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H15ClN2O/c1-3-8(2)15-7-10-5-4-9(12(14)16)6-11(10)13/h3-6,8,15H,1,7H2,2H3,(H2,14,16)
InChIKeyHUUDVPHJYUHYJW-UHFFFAOYSA-N
XLogP2.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 102664727
3-chloro-4-[[1-(4-chlorophenyl)ethylamino]methyl]benzamide
CID 102664284
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
CID 102664053
3-chloro-4-[(1-cyclobutylethylamino)methyl]benzamide
CID 102665133
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624
3-chloro-4-[[2-(2-methylpropoxy)ethylamino]methyl]benzamide
CID 102665152
3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide
CID 102665012
4-[(2-bromoprop-2-enylamino)methyl]-3-chlorobenzamide
CID 102665063
3-chloro-4-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzamide
CID 102664181
3-chloro-4-[(2-phenylpropylamino)methyl]benzamide
CID 102665041
3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
3-chloro-4-[(3,5-dimethylanilino)methyl]benzamide
CID 102663918

Frequently Asked Questions

What is the IUPAC name of 4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide?
The IUPAC name of 4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide (CID 102665091) is 4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide.
What is the SMILES notation for 4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide?
The canonical SMILES for 4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide is C=CC(C)NCc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide?
The InChIKey is HUUDVPHJYUHYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-3-8(2)15-7-10-5-4-9(12(14)16)6-11(10)13/h3-6,8,15H,1,7H2,2H3,(H2,14,16).
What are the key properties of 4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide?
4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide has a molecular weight of 238.72 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide is sourced from PubChem (CID 102665091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).