N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide

C13H16ClNO — CID 4106127

IUPACN-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
SMILESCCC(C)NC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO/c1-3-10(2)15-13(16)8-7-11-5-4-6-12(14)9-11/h4-10H,3H2,1-2H3,(H,15,16)
InChIKeyPAULXEOVNCGZAN-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.27
Rot. Bonds4

About N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide

N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide (PubChem CID 4106127) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
PubChem CID4106127
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC NameN-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
SMILESCCC(C)NC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO/c1-3-10(2)15-13(16)8-7-11-5-4-6-12(14)9-11/h4-10H,3H2,1-2H3,(H,15,16)
InChIKeyPAULXEOVNCGZAN-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 6241128
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
(E)-3-(3-chlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418514
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655
(E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide
CID 82044068
N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide?
The IUPAC name of N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide (CID 4106127) is N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide is CCC(C)NC(=O)C=Cc1cccc(Cl)c1.
What is the InChIKey of N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide?
The InChIKey is PAULXEOVNCGZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-3-10(2)15-13(16)8-7-11-5-4-6-12(14)9-11/h4-10H,3H2,1-2H3,(H,15,16).
What are the key properties of N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide?
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide has a molecular weight of 237.73 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 4106127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).