2-chloro-N-(3-cyanopropyl)-4-methylbenzamide

C12H13ClN2O — CID 103581973

IUPAC2-chloro-N-(3-cyanopropyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCC#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O/c1-9-4-5-10(11(13)8-9)12(16)15-7-3-2-6-14/h4-5,8H,2-3,7H2,1H3,(H,15,16)
InChIKeyNVBFUNDLMRVGEI-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.68
Rot. Bonds4

About 2-chloro-N-(3-cyanopropyl)-4-methylbenzamide

2-chloro-N-(3-cyanopropyl)-4-methylbenzamide (PubChem CID 103581973) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-chloro-N-(3-cyanopropyl)-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-cyanopropyl)-4-methylbenzamide
PubChem CID103581973
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-chloro-N-(3-cyanopropyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCC#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O/c1-9-4-5-10(11(13)8-9)12(16)15-7-3-2-6-14/h4-5,8H,2-3,7H2,1H3,(H,15,16)
InChIKeyNVBFUNDLMRVGEI-UHFFFAOYSA-N
XLogP2.68
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-methyl-N-pentylbenzamide
CID 99835956
2-chloro-N-(3-cyanopropyl)benzamide
CID 62666629
N-(6-bromohexyl)-2-chloro-4-methylbenzamide
CID 107847912
7-[(2-chloro-4-methylbenzoyl)amino]heptanoic acid
CID 106860475
N-(3-azidopropyl)-2-chloro-4-methylbenzamide
CID 106863546
N-(4-azidobutyl)-2-chloro-4-methylbenzamide
CID 106386858
N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide
CID 106307690
2-bromo-N-(2-cyanoethyl)-5-methylbenzamide
CID 81109980
2-chloro-4-methyl-N-[(E)-pent-3-enyl]benzamide
CID 103581958
2-chloro-N-(4-cyanobutyl)-5-hydroxybenzamide
CID 106501017
2-chloro-4-methyl-N-[3-(4-propan-2-yloxyphenyl)propyl]benzamide
CID 100521910
N-(2-aminopropyl)-2-chloro-4-methylbenzamide
CID 106862152

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-cyanopropyl)-4-methylbenzamide?
The IUPAC name of 2-chloro-N-(3-cyanopropyl)-4-methylbenzamide (CID 103581973) is 2-chloro-N-(3-cyanopropyl)-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-(3-cyanopropyl)-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-(3-cyanopropyl)-4-methylbenzamide is Cc1ccc(C(=O)NCCCC#N)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(3-cyanopropyl)-4-methylbenzamide?
The InChIKey is NVBFUNDLMRVGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-9-4-5-10(11(13)8-9)12(16)15-7-3-2-6-14/h4-5,8H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 2-chloro-N-(3-cyanopropyl)-4-methylbenzamide?
2-chloro-N-(3-cyanopropyl)-4-methylbenzamide has a molecular weight of 236.70 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-cyanopropyl)-4-methylbenzamide is sourced from PubChem (CID 103581973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).