2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile

C16H19N5 — CID 85471030

IUPAC2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C16H19N5/c17-10-12(11-18)16(20-13-6-2-1-3-7-13)21-15-9-5-4-8-14(15)19/h1-3,6-7,14-15,20-21H,4-5,8-9,19H2/t14-,15-/m1/s1
InChIKeyGJNMJNAPNUKVDE-HUUCEWRRSA-N
MW281.36 g/mol
LogP2.22
Rot. Bonds4

About 2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile

2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile (PubChem CID 85471030) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile
PubChem CID85471030
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C16H19N5/c17-10-12(11-18)16(20-13-6-2-1-3-7-13)21-15-9-5-4-8-14(15)19/h1-3,6-7,14-15,20-21H,4-5,8-9,19H2/t14-,15-/m1/s1
InChIKeyGJNMJNAPNUKVDE-HUUCEWRRSA-N
XLogP2.22
TPSA97.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-aminocyclopentyl)-3-phenylurea
CID 63251660
N-[(1S,2R)-2-aminocyclohexyl]benzamide
CID 15151854
N-[(1S,2S)-2-aminocyclohexyl]benzamide
CID 15151853
1-(2-aminocyclohexyl)-3-(4-methylphenyl)urea
CID 55150019
1-[(1R,2R)-2-aminocyclohexyl]-3-(3-methylphenyl)urea
CID 93452802
trans-(1R,2R)-2-amino-N-phenylcyclohexane-1-carboxamide
CID 10889384
phenyl N-(2-aminocycloheptyl)carbamate
CID 63259010
N-(2-aminocyclohexyl)-2-hydroxy-2-phenylacetamide
CID 54905053
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
N-[(1R,2R)-2-aminocyclohexyl]-2-(2-methylphenyl)acetamide
CID 93452351
2-N-(4-phenylphenyl)cyclohexane-1,2-diamine
CID 115117777
2-[anilino(sulfanyl)methylidene]propanedinitrile
CID 2755556

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile?
The IUPAC name of 2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile (CID 85471030) is 2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile.
What is the SMILES notation for 2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile?
The canonical SMILES for 2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile is N#CC(C#N)=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1N.
What is the InChIKey of 2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile?
The InChIKey is GJNMJNAPNUKVDE-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H19N5/c17-10-12(11-18)16(20-13-6-2-1-3-7-13)21-15-9-5-4-8-14(15)19/h1-3,6-7,14-15,20-21H,4-5,8-9,19H2/t14-,15-/m1/s1.
What are the key properties of 2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile?
2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile has a molecular weight of 281.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R,2R)-2-aminocyclohexyl]amino]-anilinomethylidene]propanedinitrile is sourced from PubChem (CID 85471030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).