(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide

C15H20ClNO2 — CID 115746114

IUPAC(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(O)C(C)C)cc1Cl
InChIInChI=1S/C15H20ClNO2/c1-10(2)14(18)9-17-15(19)7-6-12-5-4-11(3)13(16)8-12/h4-8,10,14,18H,9H2,1-3H3,(H,17,19)/b7-6+
InChIKeyBBYPKTSFTWQDIX-VOTSOKGWSA-N
MW281.78 g/mol
LogP2.79
Rot. Bonds5

About (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide

(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide (PubChem CID 115746114) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
PubChem CID115746114
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(O)C(C)C)cc1Cl
InChIInChI=1S/C15H20ClNO2/c1-10(2)14(18)9-17-15(19)7-6-12-5-4-11(3)13(16)8-12/h4-8,10,14,18H,9H2,1-3H3,(H,17,19)/b7-6+
InChIKeyBBYPKTSFTWQDIX-VOTSOKGWSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114123
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9296462
3-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114008
(E)-3-(3-chloro-4-methylphenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919248
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
(E)-N-(2-hydroxy-3-methylbutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 115746094
(E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 75388391
(E)-3-(3,4-dichlorophenyl)-N-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6176554
4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111022
(E)-3-(3-chloro-4-methylphenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107847320

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide (CID 115746114) is (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NCC(O)C(C)C)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide?
The InChIKey is BBYPKTSFTWQDIX-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10(2)14(18)9-17-15(19)7-6-12-5-4-11(3)13(16)8-12/h4-8,10,14,18H,9H2,1-3H3,(H,17,19)/b7-6+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide?
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide has a molecular weight of 281.78 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide is sourced from PubChem (CID 115746114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).