[[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol

C12H19ClN2O2 — CID 148706747

IUPAC[[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol
SMILESOC(NCc1cc(CCl)no1)C1CCCCC1
InChIInChI=1S/C12H19ClN2O2/c13-7-10-6-11(17-15-10)8-14-12(16)9-4-2-1-3-5-9/h6,9,12,14,16H,1-5,7-8H2
InChIKeyNWKUXIUWMJCXNN-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.40
Rot. Bonds5

About [[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol

[[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol (PubChem CID 148706747) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is [[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol.

Molecular Properties

Compound Name[[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol
PubChem CID148706747
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name[[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol
SMILESOC(NCc1cc(CCl)no1)C1CCCCC1
InChIInChI=1S/C12H19ClN2O2/c13-7-10-6-11(17-15-10)8-14-12(16)9-4-2-1-3-5-9/h6,9,12,14,16H,1-5,7-8H2
InChIKeyNWKUXIUWMJCXNN-UHFFFAOYSA-N
XLogP2.40
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-dicyclopropyl-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]methanamine
CID 115723277
1-cyclopropyl-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]ethanamine
CID 115677284
5-[(1-cyclobutylethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103268286
5-(chloromethyl)-3-(cyclopropylmethyl)-1,2-oxazole
CID 166559907
N-ethyl-N-[[3-[(propan-2-ylamino)methyl]-1,2-oxazol-5-yl]methyl]cyclohexanamine
CID 62423206
N-[[5-(cycloheptyloxymethyl)-1,2-oxazol-3-yl]methyl]ethanamine
CID 55077039
N-[[5-[[cyclopentylmethyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-2-amine
CID 63656925
N-[(3-methoxy-1,2-oxazol-5-yl)methyl]cyclohexanamine
CID 126837976
1-cyclopropyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propan-2-amine
CID 115717515
N-[[3-[(cyclopropylamino)methyl]-1,2-oxazol-5-yl]methyl]-N-methylcycloheptanamine
CID 62433873
N-[(3-benzyl-1,2-oxazol-5-yl)methyl]cyclohexanecarboxamide
CID 23063364
5-[(cyclohexylamino)methyl]-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 23732152

Frequently Asked Questions

What is the IUPAC name of [[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol?
The IUPAC name of [[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol (CID 148706747) is [[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol.
What is the SMILES notation for [[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol?
The canonical SMILES for [[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol is OC(NCc1cc(CCl)no1)C1CCCCC1.
What is the InChIKey of [[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol?
The InChIKey is NWKUXIUWMJCXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c13-7-10-6-11(17-15-10)8-14-12(16)9-4-2-1-3-5-9/h6,9,12,14,16H,1-5,7-8H2.
What are the key properties of [[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol?
[[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol has a molecular weight of 258.75 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(chloromethyl)-1,2-oxazol-5-yl]methylamino]-cyclohexylmethanol is sourced from PubChem (CID 148706747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).