N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide

C12H13ClN2O — CID 63952872

IUPACN-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide
SMILESC#CCNc1cc(NC(=O)CC)ccc1Cl
InChIInChI=1S/C12H13ClN2O/c1-3-7-14-11-8-9(5-6-10(11)13)15-12(16)4-2/h1,5-6,8,14H,4,7H2,2H3,(H,15,16)
InChIKeyPXFFAPOVGJADEG-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.73
Rot. Bonds4

About N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide

N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide (PubChem CID 63952872) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide
PubChem CID63952872
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC NameN-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide
SMILESC#CCNc1cc(NC(=O)CC)ccc1Cl
InChIInChI=1S/C12H13ClN2O/c1-3-7-14-11-8-9(5-6-10(11)13)15-12(16)4-2/h1,5-6,8,14H,4,7H2,2H3,(H,15,16)
InChIKeyPXFFAPOVGJADEG-UHFFFAOYSA-N
XLogP2.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide
CID 79287636
N-[4-chloro-3-[(4-hydroxyphenyl)methylamino]phenyl]propanamide
CID 43679042
N-[4-chloro-3-[(4-chlorothiophen-2-yl)methylamino]phenyl]propanamide
CID 79420664
3-amino-N-[2-chloro-5-(propanoylamino)phenyl]propanamide
CID 43701444
N-[3-[(2-bromophenyl)methylamino]-4-chlorophenyl]propanamide
CID 43679084
N-[4-chloro-3-(pyridin-2-ylmethylamino)phenyl]propanamide
CID 43679078
N-[4-chloro-3-(cyclopentylamino)phenyl]propanamide
CID 43679054
N-[2-chloro-5-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 43701431
N-[3-[(3-bromofuran-2-yl)methylamino]-4-chlorophenyl]propanamide
CID 106885136
N-[3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-chlorophenyl]propanamide
CID 60847975
N-[2-chloro-5-(propanoylamino)phenyl]-4-ethylbenzamide
CID 2995153
N-[4-[[2-(2-chloroanilino)acetyl]amino]phenyl]propanamide
CID 54810223

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide?
The IUPAC name of N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide (CID 63952872) is N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide.
What is the SMILES notation for N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide?
The canonical SMILES for N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide is C#CCNc1cc(NC(=O)CC)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide?
The InChIKey is PXFFAPOVGJADEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-3-7-14-11-8-9(5-6-10(11)13)15-12(16)4-2/h1,5-6,8,14H,4,7H2,2H3,(H,15,16).
What are the key properties of N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide?
N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide has a molecular weight of 236.70 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide is sourced from PubChem (CID 63952872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).