3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C15H18N6O — CID 169344140

IUPAC3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCC(O)(CC)c1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C15H18N6O/c1-3-15(22,4-2)12-7-5-6-8-13(12)17-10-11(9-16)14-18-20-21-19-14/h5-8,10,17,22H,3-4H2,1-2H3,(H,18,19,20,21)
InChIKeyIRJSYMUYMPFUCR-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.18
Rot. Bonds6

About 3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344140) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344140
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCC(O)(CC)c1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C15H18N6O/c1-3-15(22,4-2)12-7-5-6-8-13(12)17-10-11(9-16)14-18-20-21-19-14/h5-8,10,17,22H,3-4H2,1-2H3,(H,18,19,20,21)
InChIKeyIRJSYMUYMPFUCR-UHFFFAOYSA-N
XLogP2.18
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306
3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
3-[2-(2-ethoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342911
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346346
N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
CID 169347036
3-[2-(2-hydroxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345345
3-[2-(5-methylfuran-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344029
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344140) is 3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CCC(O)(CC)c1ccccc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is IRJSYMUYMPFUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c1-3-15(22,4-2)12-7-5-6-8-13(12)17-10-11(9-16)14-18-20-21-19-14/h5-8,10,17,22H,3-4H2,1-2H3,(H,18,19,20,21).
What are the key properties of 3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 298.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).