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

C9H18ClN3O2 — CID 12796374

IUPAC4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.NC(N)=NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C9H17N3O2.ClH/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);1H
InChIKeyQCVUPSYRZFNUBN-UHFFFAOYSA-N
MW235.71 g/mol
LogP0.57
Rot. Bonds3

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

4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 12796374) has the molecular formula C9H18ClN3O2 and a molecular weight of 235.71 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID12796374
Molecular FormulaC9H18ClN3O2
Molecular Weight235.71 g/mol
Exact Mass235.11
IUPAC Name4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.NC(N)=NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C9H17N3O2.ClH/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);1H
InChIKeyQCVUPSYRZFNUBN-UHFFFAOYSA-N
XLogP0.57
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 50.57
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'}

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Related Compounds

4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid
CID 3726379
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 175944864
4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;4-methylbenzenesulfonic acid
CID 88753094
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 20682493
benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 18327536
2-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]phenyl]propanoic acid;hydrochloride
CID 70499605
4-(cyclopropylmethyl)cyclohexane-1-carboxylic acid
CID 126845693
4-ethylcyclohexane-1-carboxylic acid;hydrochloride
CID 67721587
(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 13080149
(3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 67635943
(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 13079937
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610

Frequently Asked Questions

What is the IUPAC name of 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 12796374) is 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride is Cl.NC(N)=NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is QCVUPSYRZFNUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2.ClH/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);1H.
What are the key properties of 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride?
4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 235.71 g/mol, XLogP of 0.57, 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;hydrochloride is sourced from PubChem (CID 12796374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).