N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide

C12H21NO2 — CID 77104592

IUPACN-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide
SMILESCC=CC(=O)NCC1CCCCC1CO
InChIInChI=1S/C12H21NO2/c1-2-5-12(15)13-8-10-6-3-4-7-11(10)9-14/h2,5,10-11,14H,3-4,6-9H2,1H3,(H,13,15)
InChIKeyGBGBFAOUAMVEKO-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.48
Rot. Bonds4

About N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide

N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide (PubChem CID 77104592) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide.

Molecular Properties

Compound NameN-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide
PubChem CID77104592
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC NameN-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide
SMILESCC=CC(=O)NCC1CCCCC1CO
InChIInChI=1S/C12H21NO2/c1-2-5-12(15)13-8-10-6-3-4-7-11(10)9-14/h2,5,10-11,14H,3-4,6-9H2,1H3,(H,13,15)
InChIKeyGBGBFAOUAMVEKO-UHFFFAOYSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(hydroxymethyl)cyclopentyl]methyl]hexa-2,4-dienamide
CID 77103959
2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 77103475
(E)-N-(cyclopropylmethyl)but-2-enamide
CID 22978312
N-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 77104632
N-[[2-(hydroxymethyl)cyclopentyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66478079
4-hydroxy-N-[[2-(hydroxymethyl)cyclohexyl]methyl]pentanamide
CID 79191808
N-[[2-(hydroxymethyl)cyclohexyl]methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112603195
N-[[2-(hydroxymethyl)cyclopentyl]methyl]-3-methylpentanamide
CID 114875423
2-(1-aminocyclobutyl)-N-[[2-(hydroxymethyl)cyclohexyl]methyl]acetamide
CID 79854939
N-[[2-(hydroxymethyl)cyclohexyl]methyl]piperidine-1-carboxamide
CID 79156081
dimethyl carbonate;[2-(hydroxymethyl)cyclohexyl]methanol
CID 163689095
4-amino-N-[[2-(hydroxymethyl)cyclopentyl]methyl]-3-methylbutanamide
CID 81080200

Frequently Asked Questions

What is the IUPAC name of N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide?
The IUPAC name of N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide (CID 77104592) is N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide.
What is the SMILES notation for N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide?
The canonical SMILES for N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide is CC=CC(=O)NCC1CCCCC1CO.
What is the InChIKey of N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide?
The InChIKey is GBGBFAOUAMVEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-5-12(15)13-8-10-6-3-4-7-11(10)9-14/h2,5,10-11,14H,3-4,6-9H2,1H3,(H,13,15).
What are the key properties of N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide?
N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide has a molecular weight of 211.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide is sourced from PubChem (CID 77104592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).