(3-hexoxyphenyl)cyanamide

C13H18N2O — CID 54806628

IUPAC(3-hexoxyphenyl)cyanamide
SMILESCCCCCCOc1cccc(NC#N)c1
InChIInChI=1S/C13H18N2O/c1-2-3-4-5-9-16-13-8-6-7-12(10-13)15-11-14/h6-8,10,15H,2-5,9H2,1H3
InChIKeyVRDGORWEZLDIGC-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.54
Rot. Bonds7

About (3-hexoxyphenyl)cyanamide

(3-hexoxyphenyl)cyanamide (PubChem CID 54806628) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (3-hexoxyphenyl)cyanamide.

Molecular Properties

Compound Name(3-hexoxyphenyl)cyanamide
PubChem CID54806628
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(3-hexoxyphenyl)cyanamide
SMILESCCCCCCOc1cccc(NC#N)c1
InChIInChI=1S/C13H18N2O/c1-2-3-4-5-9-16-13-8-6-7-12(10-13)15-11-14/h6-8,10,15H,2-5,9H2,1H3
InChIKeyVRDGORWEZLDIGC-UHFFFAOYSA-N
XLogP3.54
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihexadecoxybenzene
CID 12686834
3-octoxy-N-propan-2-ylaniline
CID 139718157
3-butoxy-N-octylaniline
CID 54800685
3-[2-(2-hexoxyethoxy)ethoxy]-N-methylaniline
CID 58828283
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54809503
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
(3-hexoxyphenyl)urea
CID 102387253
1-(3-hexoxyphenyl)-3-phenylthiourea
CID 17094723
3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344

Frequently Asked Questions

What is the IUPAC name of (3-hexoxyphenyl)cyanamide?
The IUPAC name of (3-hexoxyphenyl)cyanamide (CID 54806628) is (3-hexoxyphenyl)cyanamide.
What is the SMILES notation for (3-hexoxyphenyl)cyanamide?
The canonical SMILES for (3-hexoxyphenyl)cyanamide is CCCCCCOc1cccc(NC#N)c1.
What is the InChIKey of (3-hexoxyphenyl)cyanamide?
The InChIKey is VRDGORWEZLDIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-3-4-5-9-16-13-8-6-7-12(10-13)15-11-14/h6-8,10,15H,2-5,9H2,1H3.
What are the key properties of (3-hexoxyphenyl)cyanamide?
(3-hexoxyphenyl)cyanamide has a molecular weight of 218.30 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexoxyphenyl)cyanamide is sourced from PubChem (CID 54806628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).