2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide

C12H25N3O — CID 77029726

IUPAC2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide
SMILESCCC(NC1CCC(C)CC1C)C(N)=NO
InChIInChI=1S/C12H25N3O/c1-4-10(12(13)15-16)14-11-6-5-8(2)7-9(11)3/h8-11,14,16H,4-7H2,1-3H3,(H2,13,15)
InChIKeyOCWBQIRORAMHCF-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.93
Rot. Bonds4

About 2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide

2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide (PubChem CID 77029726) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide
PubChem CID77029726
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide
SMILESCCC(NC1CCC(C)CC1C)C(N)=NO
InChIInChI=1S/C12H25N3O/c1-4-10(12(13)15-16)14-11-6-5-8(2)7-9(11)3/h8-11,14,16H,4-7H2,1-3H3,(H2,13,15)
InChIKeyOCWBQIRORAMHCF-UHFFFAOYSA-N
XLogP1.93
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[(2-methyloxolan-3-yl)amino]butanimidamide
CID 82728599
2,4-dimethyl-N-pentan-3-ylcyclohexan-1-amine
CID 63993685
N'-hydroxy-2-[2-(3-methylcyclohexyl)ethylamino]butanimidamide
CID 77028515
N'-hydroxy-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]butanimidamide
CID 104940499
3-[(2,4-dimethylcyclohexyl)amino]butan-1-ol
CID 83176423
2,4-dimethyl-N-(4-methylpentan-2-yl)cyclohexan-1-amine
CID 63994492
2-[(2-methylcyclohexyl)amino]butanamide
CID 62901176
5-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063648
ethyl 3-[(2,4-dimethylcyclohexyl)amino]-2-methylpropanoate
CID 63995099
N'-hydroxy-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanimidamide
CID 76948535
2,4-dimethyl-N-(1-phenylpropyl)cyclohexan-1-amine
CID 63994859
2,4-dimethyl-N-octan-2-ylcyclohexan-1-amine
CID 63994075

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide (CID 77029726) is 2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide is CCC(NC1CCC(C)CC1C)C(N)=NO.
What is the InChIKey of 2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide?
The InChIKey is OCWBQIRORAMHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-4-10(12(13)15-16)14-11-6-5-8(2)7-9(11)3/h8-11,14,16H,4-7H2,1-3H3,(H2,13,15).
What are the key properties of 2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide?
2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide has a molecular weight of 227.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylcyclohexyl)amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77029726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).