N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride

C14H18ClNO2 — CID 174385229

IUPACN-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride
SMILESC=CC(=O)NC(C)(C)c1ccccc1C(C)=O.Cl
InChIInChI=1S/C14H17NO2.ClH/c1-5-13(17)15-14(3,4)12-9-7-6-8-11(12)10(2)16;/h5-9H,1H2,2-4H3,(H,15,17);1H
InChIKeyBYAWSGMYMDNECS-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.85
Rot. Bonds4

About N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride

N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride (PubChem CID 174385229) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride
PubChem CID174385229
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC NameN-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride
SMILESC=CC(=O)NC(C)(C)c1ccccc1C(C)=O.Cl
InChIInChI=1S/C14H17NO2.ClH/c1-5-13(17)15-14(3,4)12-9-7-6-8-11(12)10(2)16;/h5-9H,1H2,2-4H3,(H,15,17);1H
InChIKeyBYAWSGMYMDNECS-UHFFFAOYSA-N
XLogP2.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride?
The IUPAC name of N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride (CID 174385229) is N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride.
What is the SMILES notation for N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride?
The canonical SMILES for N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride is C=CC(=O)NC(C)(C)c1ccccc1C(C)=O.Cl.
What is the InChIKey of N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride?
The InChIKey is BYAWSGMYMDNECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.ClH/c1-5-13(17)15-14(3,4)12-9-7-6-8-11(12)10(2)16;/h5-9H,1H2,2-4H3,(H,15,17);1H.
What are the key properties of N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride?
N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride has a molecular weight of 267.76 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 174385229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).