2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide

C12H12N4O — CID 62508953

IUPAC2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide
SMILESCc1ccc(N)c(C(=O)N(CC#N)CC#N)c1
InChIInChI=1S/C12H12N4O/c1-9-2-3-11(15)10(8-9)12(17)16(6-4-13)7-5-14/h2-3,8H,6-7,15H2,1H3
InChIKeySTRMOXISVKATDD-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.07
Rot. Bonds3

About 2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide

2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide (PubChem CID 62508953) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide
PubChem CID62508953
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide
SMILESCc1ccc(N)c(C(=O)N(CC#N)CC#N)c1
InChIInChI=1S/C12H12N4O/c1-9-2-3-11(15)10(8-9)12(17)16(6-4-13)7-5-14/h2-3,8H,6-7,15H2,1H3
InChIKeySTRMOXISVKATDD-UHFFFAOYSA-N
XLogP1.07
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide
CID 62153028
2-amino-5-methyl-N,N-dipropylbenzamide
CID 62073624
2-amino-N-ethyl-5-methyl-N-propylbenzamide
CID 62511065
2-amino-N-(2-ethoxyethyl)-N-ethyl-5-methylbenzamide
CID 63690620
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylbenzamide
CID 107477906
3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide
CID 112574281
2-amino-N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-5-methylbenzamide
CID 145106409
2-amino-N-[(1-hydroxycyclopentyl)methyl]-5-methylbenzamide
CID 65106081
2-amino-N,5-dimethyl-N-(2-methylbutan-2-yl)benzamide
CID 63962505
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-N,5-dimethylbenzamide
CID 113475389
1-(2-amino-5-methylphenyl)-2-hydroxyethanone
CID 56999541
4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide
CID 61041630

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide?
The IUPAC name of 2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide (CID 62508953) is 2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide.
What is the SMILES notation for 2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide?
The canonical SMILES for 2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide is Cc1ccc(N)c(C(=O)N(CC#N)CC#N)c1.
What is the InChIKey of 2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide?
The InChIKey is STRMOXISVKATDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-9-2-3-11(15)10(8-9)12(17)16(6-4-13)7-5-14/h2-3,8H,6-7,15H2,1H3.
What are the key properties of 2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide?
2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide has a molecular weight of 228.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide is sourced from PubChem (CID 62508953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).