4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide

C16H20N2O — CID 79527469

IUPAC4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide
SMILESC#Cc1cccc(NC(=O)C2CCC(CN)CC2)c1
InChIInChI=1S/C16H20N2O/c1-2-12-4-3-5-15(10-12)18-16(19)14-8-6-13(11-17)7-9-14/h1,3-5,10,13-14H,6-9,11,17H2,(H,18,19)
InChIKeyPFZGBOTYUAUVOV-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.37
Rot. Bonds3

About 4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide

4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide (PubChem CID 79527469) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide
PubChem CID79527469
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide
SMILESC#Cc1cccc(NC(=O)C2CCC(CN)CC2)c1
InChIInChI=1S/C16H20N2O/c1-2-12-4-3-5-15(10-12)18-16(19)14-8-6-13(11-17)7-9-14/h1,3-5,10,13-14H,6-9,11,17H2,(H,18,19)
InChIKeyPFZGBOTYUAUVOV-UHFFFAOYSA-N
XLogP2.37
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.37
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

N-[3-[(2-aminoacetyl)amino]phenyl]cyclopropanecarboxamide
CID 61251263
N-[3-(aminomethyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 155822223
N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 60864784
4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-chlorobenzamide
CID 79510866
2-ethyl-N-(3-ethynylphenyl)oxolane-3-carboxamide
CID 114104398
N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583716
(1R,4R)-3-[(3-ethynylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 24987817
N-(3-ethynylphenyl)azepane-2-carboxamide
CID 64564559
4-(aminomethyl)-N-(1-benzothiophen-5-yl)cyclohexane-1-carboxamide
CID 79526732
4-(aminomethyl)-N-[3-(dimethylamino)-4-methylphenyl]cyclohexane-1-carboxamide
CID 104963718
N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66469161
4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide
CID 79511673

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide (CID 79527469) is 4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide is C#Cc1cccc(NC(=O)C2CCC(CN)CC2)c1.
What is the InChIKey of 4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide?
The InChIKey is PFZGBOTYUAUVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-12-4-3-5-15(10-12)18-16(19)14-8-6-13(11-17)7-9-14/h1,3-5,10,13-14H,6-9,11,17H2,(H,18,19).
What are the key properties of 4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide?
4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide has a molecular weight of 256.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 79527469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).