4-[(but-3-ynylamino)methyl]-3-chlorobenzamide

C12H13ClN2O — CID 102664571

IUPAC4-[(but-3-ynylamino)methyl]-3-chlorobenzamide
SMILESC#CCCNCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H13ClN2O/c1-2-3-6-15-8-10-5-4-9(12(14)16)7-11(10)13/h1,4-5,7,15H,3,6,8H2,(H2,14,16)
InChIKeyQETMOOGZTQRTNT-UHFFFAOYSA-N
MW236.70 g/mol
LogP1.55
Rot. Bonds5

About 4-[(but-3-ynylamino)methyl]-3-chlorobenzamide

4-[(but-3-ynylamino)methyl]-3-chlorobenzamide (PubChem CID 102664571) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 4-[(but-3-ynylamino)methyl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-[(but-3-ynylamino)methyl]-3-chlorobenzamide
PubChem CID102664571
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name4-[(but-3-ynylamino)methyl]-3-chlorobenzamide
SMILESC#CCCNCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H13ClN2O/c1-2-3-6-15-8-10-5-4-9(12(14)16)7-11(10)13/h1,4-5,7,15H,3,6,8H2,(H2,14,16)
InChIKeyQETMOOGZTQRTNT-UHFFFAOYSA-N
XLogP1.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624
4-[(2-bromoprop-2-enylamino)methyl]-3-chlorobenzamide
CID 102665063
3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide
CID 102665106
4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-3-chlorobenzamide
CID 102664164
3-chloro-4-[(3-propoxypropylamino)methyl]benzamide
CID 102664947
3-chloro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzamide
CID 102665002
3-chloro-4-[[2-(2-methylpropoxy)ethylamino]methyl]benzamide
CID 102665152
3-chloro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzamide
CID 102665048
3-chloro-4-[[(4-hydroxycyclohexyl)methylamino]methyl]benzamide
CID 106133041
3-chloro-4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzamide
CID 102664463
3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
CID 102664407

Frequently Asked Questions

What is the IUPAC name of 4-[(but-3-ynylamino)methyl]-3-chlorobenzamide?
The IUPAC name of 4-[(but-3-ynylamino)methyl]-3-chlorobenzamide (CID 102664571) is 4-[(but-3-ynylamino)methyl]-3-chlorobenzamide.
What is the SMILES notation for 4-[(but-3-ynylamino)methyl]-3-chlorobenzamide?
The canonical SMILES for 4-[(but-3-ynylamino)methyl]-3-chlorobenzamide is C#CCCNCc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 4-[(but-3-ynylamino)methyl]-3-chlorobenzamide?
The InChIKey is QETMOOGZTQRTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-2-3-6-15-8-10-5-4-9(12(14)16)7-11(10)13/h1,4-5,7,15H,3,6,8H2,(H2,14,16).
What are the key properties of 4-[(but-3-ynylamino)methyl]-3-chlorobenzamide?
4-[(but-3-ynylamino)methyl]-3-chlorobenzamide has a molecular weight of 236.70 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(but-3-ynylamino)methyl]-3-chlorobenzamide is sourced from PubChem (CID 102664571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).