(3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide

C13H15ClN2O3 — CID 110018824

IUPAC(3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide
SMILESCOc1ccc(N(C#N)CC2(CO)COC2)cc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-18-12-3-2-10(4-11(12)14)16(9-15)5-13(6-17)7-19-8-13/h2-4,17H,5-8H2,1H3
InChIKeyCJFRHIZWYHGQCR-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.64
Rot. Bonds5

About (3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide

(3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide (PubChem CID 110018824) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide
PubChem CID110018824
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name(3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide
SMILESCOc1ccc(N(C#N)CC2(CO)COC2)cc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-18-12-3-2-10(4-11(12)14)16(9-15)5-13(6-17)7-19-8-13/h2-4,17H,5-8H2,1H3
InChIKeyCJFRHIZWYHGQCR-UHFFFAOYSA-N
XLogP1.64
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-methoxyphenyl)-[2-(2-hydroxyethoxy)ethyl]cyanamide
CID 110018828
[3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol
CID 115248882
N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide
CID 75518549
[3-[(2-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol
CID 115248930
[1-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479405
3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135194
[3-(5-chloro-4-methoxy-2-methylphenyl)oxetan-3-yl]methanol
CID 116829719
[3-[(2-methoxy-4,6-dimethylphenyl)methyl]oxetan-3-yl]methanol
CID 116930388
1-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 115182589
[1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol
CID 115243340
4-(3-chloro-4-methoxy-N-methylanilino)cyclohexan-1-ol
CID 115149405
2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221377

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide?
The IUPAC name of (3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide (CID 110018824) is (3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide is COc1ccc(N(C#N)CC2(CO)COC2)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide?
The InChIKey is CJFRHIZWYHGQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-18-12-3-2-10(4-11(12)14)16(9-15)5-13(6-17)7-19-8-13/h2-4,17H,5-8H2,1H3.
What are the key properties of (3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide?
(3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide has a molecular weight of 282.73 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide is sourced from PubChem (CID 110018824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).