1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide

C13H22N2O — CID 115437898

IUPAC1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide
SMILESC#CC(C)(C)NC(=O)C1(CN)CCCCC1
InChIInChI=1S/C13H22N2O/c1-4-12(2,3)15-11(16)13(10-14)8-6-5-7-9-13/h1H,5-10,14H2,2-3H3,(H,15,16)
InChIKeyAJRPAUFOWWPSPQ-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.42
Rot. Bonds3

About 1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide

1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide (PubChem CID 115437898) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide
PubChem CID115437898
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide
SMILESC#CC(C)(C)NC(=O)C1(CN)CCCCC1
InChIInChI=1S/C13H22N2O/c1-4-12(2,3)15-11(16)13(10-14)8-6-5-7-9-13/h1H,5-10,14H2,2-3H3,(H,15,16)
InChIKeyAJRPAUFOWWPSPQ-UHFFFAOYSA-N
XLogP1.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(aminomethyl)-N-(1-hydroxy-2-methylpropan-2-yl)cyclopentane-1-carboxamide
CID 115434759
1-(aminomethyl)-N-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxamide
CID 82724462
1-(aminomethyl)-N-carbamoylcycloheptane-1-carboxamide
CID 115444211
1-(aminomethyl)-N-(2,4,4-trimethylpentan-2-yl)cyclopropane-1-carboxamide
CID 80587591
(2S)-2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 113309472
4-(aminomethyl)-N-(3-methylpentan-3-yl)oxane-4-carboxamide
CID 114174162
1-(aminomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)cyclohexane-1-carboxamide
CID 115437980
1-(aminomethyl)-N-[2-(methanesulfonamido)-2-methylpropyl]cyclohexane-1-carboxamide
CID 63863931
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]acetic acid
CID 115437637
1-(aminomethyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]cyclohexane-1-carboxamide
CID 105415997
1-(aminomethyl)-N-(5-methylhexan-2-yl)cyclohexane-1-carboxamide
CID 63926094
1-(aminomethyl)-N-(2,2,3,3-tetramethylbutyl)cyclobutane-1-carboxamide
CID 115183598

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide (CID 115437898) is 1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide is C#CC(C)(C)NC(=O)C1(CN)CCCCC1.
What is the InChIKey of 1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide?
The InChIKey is AJRPAUFOWWPSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-12(2,3)15-11(16)13(10-14)8-6-5-7-9-13/h1H,5-10,14H2,2-3H3,(H,15,16).
What are the key properties of 1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide?
1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide has a molecular weight of 222.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 115437898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).