4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid

C9H17N3O2 — CID 3726379

IUPAC4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid
SMILESNC(N)=NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C9H17N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h6-7H,1-5H2,(H,13,14)(H4,10,11,12)
InChIKeyJBRMEFWJFBHUKG-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.15
Rot. Bonds3

About 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid

4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 3726379) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID3726379
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid
SMILESNC(N)=NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C9H17N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h6-7H,1-5H2,(H,13,14)(H4,10,11,12)
InChIKeyJBRMEFWJFBHUKG-UHFFFAOYSA-N
XLogP0.15
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid 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

4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 12796374
4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid
CID 88753094
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 20682493
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 175944864
benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 18327536
4-(cyclopropylmethyl)cyclohexane-1-carboxylic acid
CID 126845693
2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride
CID 70499605
(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 13079937
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 13080149

Frequently Asked Questions

What is the IUPAC name of 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid (CID 3726379) is 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid is NC(N)=NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JBRMEFWJFBHUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h6-7H,1-5H2,(H,13,14)(H4,10,11,12).
What are the key properties of 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid?
4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 199.25 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3726379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).