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

C12H13ClN2O — CID 112699238

IUPAC4-chloro-N-(2-cyanopropyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(C)C#N)ccc1Cl
InChIInChI=1S/C12H13ClN2O/c1-8(6-14)7-15-12(16)10-3-4-11(13)9(2)5-10/h3-5,8H,7H2,1-2H3,(H,15,16)
InChIKeyUUUFXBYAVPJCSH-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.54
Rot. Bonds3

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

4-chloro-N-(2-cyanopropyl)-3-methylbenzamide (PubChem CID 112699238) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 4-chloro-N-(2-cyanopropyl)-3-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyanopropyl)-3-methylbenzamide
PubChem CID112699238
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name4-chloro-N-(2-cyanopropyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(C)C#N)ccc1Cl
InChIInChI=1S/C12H13ClN2O/c1-8(6-14)7-15-12(16)10-3-4-11(13)9(2)5-10/h3-5,8H,7H2,1-2H3,(H,15,16)
InChIKeyUUUFXBYAVPJCSH-UHFFFAOYSA-N
XLogP2.54
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-(2-cyanopropyl)-3-fluorobenzamide
CID 103876454
4-bromo-3-chloro-N-(2-cyanopropyl)benzamide
CID 81002442
4-amino-3,5-dichloro-N-(2-cyanopropyl)benzamide
CID 82833436
4-chloro-N-ethyl-3-methylbenzamide
CID 18712033
N-(2-cyanopropyl)-3-hydroxy-4-iodobenzamide
CID 104628357
N-(2-cyanopropyl)-3,4-diethoxybenzamide
CID 62653111
4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide
CID 104593499
N-(2-cyanopropyl)-3-(dimethylamino)benzamide
CID 62652034
3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide
CID 55209192
N-(2-aminoethyl)-4-chloro-3-methylbenzamide;hydrochloride
CID 119385642
N-[(2S)-1-aminopropan-2-yl]-4-chloro-3-methylbenzamide
CID 120508709
2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide
CID 113379908

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyanopropyl)-3-methylbenzamide?
The IUPAC name of 4-chloro-N-(2-cyanopropyl)-3-methylbenzamide (CID 112699238) is 4-chloro-N-(2-cyanopropyl)-3-methylbenzamide.
What is the SMILES notation for 4-chloro-N-(2-cyanopropyl)-3-methylbenzamide?
The canonical SMILES for 4-chloro-N-(2-cyanopropyl)-3-methylbenzamide is Cc1cc(C(=O)NCC(C)C#N)ccc1Cl.
What is the InChIKey of 4-chloro-N-(2-cyanopropyl)-3-methylbenzamide?
The InChIKey is UUUFXBYAVPJCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-8(6-14)7-15-12(16)10-3-4-11(13)9(2)5-10/h3-5,8H,7H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-N-(2-cyanopropyl)-3-methylbenzamide?
4-chloro-N-(2-cyanopropyl)-3-methylbenzamide has a molecular weight of 236.70 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyanopropyl)-3-methylbenzamide is sourced from PubChem (CID 112699238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).