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

C13H22N2O — CID 79527650

IUPAC4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide
SMILESC#CC(C)(C)NC(=O)C1CCC(CN)CC1
InChIInChI=1S/C13H22N2O/c1-4-13(2,3)15-12(16)11-7-5-10(9-14)6-8-11/h1,10-11H,5-9,14H2,2-3H3,(H,15,16)
InChIKeyITVOHEZJHKATHN-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.28
Rot. Bonds3

About 4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide

4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide (PubChem CID 79527650) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide
PubChem CID79527650
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide
SMILESC#CC(C)(C)NC(=O)C1CCC(CN)CC1
InChIInChI=1S/C13H22N2O/c1-4-13(2,3)15-12(16)11-7-5-10(9-14)6-8-11/h1,10-11H,5-9,14H2,2-3H3,(H,15,16)
InChIKeyITVOHEZJHKATHN-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
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

methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-methylpropanoate
CID 79527399
4-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexane-1-carboxamide
CID 107865545
4-(aminomethyl)-N-[2-(4-bromophenyl)propan-2-yl]cyclohexane-1-carboxamide
CID 79511570
4-(aminomethyl)-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide
CID 104963779
methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetate
CID 79527105
N-(2-methylbut-3-yn-2-yl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79795775
4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 79527583
4-(aminomethyl)-N-hex-1-yn-3-ylcyclohexane-1-carboxamide
CID 106230552
4-(aminomethyl)-N-(1-methylcyclopropyl)cyclohexane-1-carboxamide
CID 104963781
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
N-(1-amino-2-methylbutan-2-yl)cyclopropanecarboxamide
CID 64551544
4-(aminomethyl)-N-[(4-ethylcyclohexyl)methyl]cyclohexane-1-carboxamide
CID 62807115

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide (CID 79527650) is 4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide is C#CC(C)(C)NC(=O)C1CCC(CN)CC1.
What is the InChIKey of 4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide?
The InChIKey is ITVOHEZJHKATHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-13(2,3)15-12(16)11-7-5-10(9-14)6-8-11/h1,10-11H,5-9,14H2,2-3H3,(H,15,16).
What are the key properties of 4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide?
4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide has a molecular weight of 222.33 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 79527650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).