(3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide

C17H18N2O — CID 110005511

IUPAC(3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide
SMILESCCc1cccc(N(C#N)Cc2ccc(CO)cc2)c1
InChIInChI=1S/C17H18N2O/c1-2-14-4-3-5-17(10-14)19(13-18)11-15-6-8-16(12-20)9-7-15/h3-10,20H,2,11-12H2,1H3
InChIKeyHBFCZCAKNQUTBD-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.23
Rot. Bonds5

About (3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide

(3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide (PubChem CID 110005511) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is (3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide.

Molecular Properties

Compound Name(3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide
PubChem CID110005511
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name(3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide
SMILESCCc1cccc(N(C#N)Cc2ccc(CO)cc2)c1
InChIInChI=1S/C17H18N2O/c1-2-14-4-3-5-17(10-14)19(13-18)11-15-6-8-16(12-20)9-7-15/h3-10,20H,2,11-12H2,1H3
InChIKeyHBFCZCAKNQUTBD-UHFFFAOYSA-N
XLogP3.23
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide?
The IUPAC name of (3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide (CID 110005511) is (3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide.
What is the SMILES notation for (3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide?
The canonical SMILES for (3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide is CCc1cccc(N(C#N)Cc2ccc(CO)cc2)c1.
What is the InChIKey of (3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide?
The InChIKey is HBFCZCAKNQUTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-2-14-4-3-5-17(10-14)19(13-18)11-15-6-8-16(12-20)9-7-15/h3-10,20H,2,11-12H2,1H3.
What are the key properties of (3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide?
(3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide has a molecular weight of 266.34 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide is sourced from PubChem (CID 110005511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).