N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide

C12H14ClNO2 — CID 67517329

IUPACN-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide
SMILESC=CC(=O)NCC(Cl)Cc1ccc(O)cc1
InChIInChI=1S/C12H14ClNO2/c1-2-12(16)14-8-10(13)7-9-3-5-11(15)6-4-9/h2-6,10,15H,1,7-8H2,(H,14,16)
InChIKeyMPXPBONVFXAWSP-UHFFFAOYSA-N
MW239.70 g/mol
LogP1.84
Rot. Bonds5

About N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide

N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide (PubChem CID 67517329) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide
PubChem CID67517329
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC NameN-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide
SMILESC=CC(=O)NCC(Cl)Cc1ccc(O)cc1
InChIInChI=1S/C12H14ClNO2/c1-2-12(16)14-8-10(13)7-9-3-5-11(15)6-4-9/h2-6,10,15H,1,7-8H2,(H,14,16)
InChIKeyMPXPBONVFXAWSP-UHFFFAOYSA-N
XLogP1.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide 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-[2-(hydroxymethyl)-3-thiophen-3-ylpropyl]prop-2-enamide
CID 126816815
N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]prop-2-enamide
CID 166414513
N-(2,2-dihydroxyethyl)prop-2-enamide
CID 22929468
N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide
CID 175806570
4-(2-chloro-5-hydroxypentyl)phenol
CID 175603812
[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino] prop-2-enoate
CID 151559581
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene
CID 67555017
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-N-formyl-3-(4-hydroxyphenyl)propanamide
CID 88879957
2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 177460620

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide?
The IUPAC name of N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide (CID 67517329) is N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide.
What is the SMILES notation for N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide?
The canonical SMILES for N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide is C=CC(=O)NCC(Cl)Cc1ccc(O)cc1.
What is the InChIKey of N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide?
The InChIKey is MPXPBONVFXAWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-2-12(16)14-8-10(13)7-9-3-5-11(15)6-4-9/h2-6,10,15H,1,7-8H2,(H,14,16).
What are the key properties of N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide?
N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide has a molecular weight of 239.70 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide is sourced from PubChem (CID 67517329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).