2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide

C13H13ClN4O — CID 61114600

IUPAC2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide
SMILESN#CCCN(CCC#N)C(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H13ClN4O/c14-10-3-4-12(17)11(9-10)13(19)18(7-1-5-15)8-2-6-16/h3-4,9H,1-2,7-8,17H2
InChIKeySNNSSONRPFEGCN-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.19
Rot. Bonds5

About 2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide

2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide (PubChem CID 61114600) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide.

Molecular Properties

Compound Name2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide
PubChem CID61114600
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide
SMILESN#CCCN(CCC#N)C(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H13ClN4O/c14-10-3-4-12(17)11(9-10)13(19)18(7-1-5-15)8-2-6-16/h3-4,9H,1-2,7-8,17H2
InChIKeySNNSSONRPFEGCN-UHFFFAOYSA-N
XLogP2.19
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 521802
5-chloro-N-(2-cyanoethyl)-2-hydroxy-N-(2-methylpropyl)benzamide
CID 60654559
3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 113362626
5-chloro-N-(2-cyanoethyl)-2-hydrazinyl-N-methylbenzamide
CID 62238401
2-amino-5-chloro-N-(2-ethoxyethyl)-N-ethylbenzamide
CID 63696093
methyl 2-[(2-amino-5-chlorobenzoyl)-propylamino]acetate
CID 61109430
2-amino-5-chloro-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 61138545
5-amino-N-(2-cyanoethyl)-N-ethyl-2,4-dimethylbenzamide
CID 102705262
2,4-dichloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 60520270
2-amino-4-chloro-N,N-dipropylbenzamide
CID 16771430
4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54997017
3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide
CID 113366975

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide?
The IUPAC name of 2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide (CID 61114600) is 2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide.
What is the SMILES notation for 2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide?
The canonical SMILES for 2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide is N#CCCN(CCC#N)C(=O)c1cc(Cl)ccc1N.
What is the InChIKey of 2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide?
The InChIKey is SNNSSONRPFEGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c14-10-3-4-12(17)11(9-10)13(19)18(7-1-5-15)8-2-6-16/h3-4,9H,1-2,7-8,17H2.
What are the key properties of 2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide?
2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide has a molecular weight of 276.73 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-N,N-bis(2-cyanoethyl)benzamide is sourced from PubChem (CID 61114600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).