2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide

C13H16ClNO — CID 103581958

IUPAC2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C13H16ClNO/c1-3-4-5-8-15-13(16)11-7-6-10(2)9-12(11)14/h3-4,6-7,9H,5,8H2,1-2H3,(H,15,16)/b4-3+
InChIKeyBBYCVEGHMZGMBW-ONEGZZNKSA-N
MW237.73 g/mol
LogP3.34
Rot. Bonds4

About 2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide

2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide (PubChem CID 103581958) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide
PubChem CID103581958
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C13H16ClNO/c1-3-4-5-8-15-13(16)11-7-6-10(2)9-12(11)14/h3-4,6-7,9H,5,8H2,1-2H3,(H,15,16)/b4-3+
InChIKeyBBYCVEGHMZGMBW-ONEGZZNKSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-methyl-N-pentylbenzamide
CID 99835956
7-[(2-chloro-4-methylbenzoyl)amino]heptanoic acid
CID 106860475
4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide
CID 115868338
2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide
CID 113236475
N-(6-bromohexyl)-2-chloro-4-methylbenzamide
CID 107847912
4-chloro-2-methoxy-N-[(E)-pent-3-enyl]benzamide
CID 113236443
2-chloro-N-(3-cyanopropyl)-4-methylbenzamide
CID 103581973
N-(3-azidopropyl)-2-chloro-4-methylbenzamide
CID 106863546
2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 106491058
N-(4-azidobutyl)-2-chloro-4-methylbenzamide
CID 106386858
N-(2-aminopropyl)-2-chloro-4-methylbenzamide
CID 106862152
2-chloro-4-methyl-N-[2-(N-methylanilino)ethyl]benzamide
CID 99835968

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide (CID 103581958) is 2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide is C/C=C/CCNC(=O)c1ccc(C)cc1Cl.
What is the InChIKey of 2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide?
The InChIKey is BBYCVEGHMZGMBW-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-3-4-5-8-15-13(16)11-7-6-10(2)9-12(11)14/h3-4,6-7,9H,5,8H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of 2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide?
2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide has a molecular weight of 237.73 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide is sourced from PubChem (CID 103581958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).