4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide

C12H22ClNO2 — CID 103966037

IUPAC4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
SMILESO=C(CCCCl)NCC1(CO)CCCCC1
InChIInChI=1S/C12H22ClNO2/c13-8-4-5-11(16)14-9-12(10-15)6-2-1-3-7-12/h15H,1-10H2,(H,14,16)
InChIKeyQMTBQZVVWROPLC-UHFFFAOYSA-N
MW247.77 g/mol
LogP2.06
Rot. Bonds6

About 4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide

4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide (PubChem CID 103966037) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is 4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
PubChem CID103966037
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC Name4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
SMILESO=C(CCCCl)NCC1(CO)CCCCC1
InChIInChI=1S/C12H22ClNO2/c13-8-4-5-11(16)14-9-12(10-15)6-2-1-3-7-12/h15H,1-10H2,(H,14,16)
InChIKeyQMTBQZVVWROPLC-UHFFFAOYSA-N
XLogP2.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]pentanamide
CID 103966027
N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 110292524
5-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]hexanamide
CID 82853951
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-phenylbutanamide
CID 115362564
N-[[1-(chloromethyl)cyclohexyl]methyl]decanamide
CID 103969577
5-(4-fluorophenyl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]pentanamide
CID 110310181
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenoxypropanamide
CID 110292567
[1-(hydroxymethyl)cyclopentyl]methylcarbamic acid
CID 66597374
2-(dimethylamino)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]acetamide
CID 112699817
3-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]propane-1-sulfonamide
CID 103968261
N-[[1-(chloromethyl)cyclopentyl]methyl]octanamide
CID 115363870
4-(5-bromothiophen-2-yl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 115701308

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide?
The IUPAC name of 4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide (CID 103966037) is 4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide.
What is the SMILES notation for 4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide?
The canonical SMILES for 4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide is O=C(CCCCl)NCC1(CO)CCCCC1.
What is the InChIKey of 4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide?
The InChIKey is QMTBQZVVWROPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2/c13-8-4-5-11(16)14-9-12(10-15)6-2-1-3-7-12/h15H,1-10H2,(H,14,16).
What are the key properties of 4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide?
4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide has a molecular weight of 247.77 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide is sourced from PubChem (CID 103966037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).