3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C14H16N6O — CID 169342652

IUPAC3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)COc1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C14H16N6O/c1-10(2)9-21-13-5-3-12(4-6-13)16-8-11(7-15)14-17-19-20-18-14/h3-6,8,10,16H,9H2,1-2H3,(H,17,18,19,20)
InChIKeyRHHLKYSQJRPWRI-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.21
Rot. Bonds6

About 3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342652) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342652
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)COc1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C14H16N6O/c1-10(2)9-21-13-5-3-12(4-6-13)16-8-11(7-15)14-17-19-20-18-14/h3-6,8,10,16H,9H2,1-2H3,(H,17,18,19,20)
InChIKeyRHHLKYSQJRPWRI-UHFFFAOYSA-N
XLogP2.21
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379
3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345611
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343584
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342917
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
3-[3-(2-phenoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343189
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342652) is 3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC(C)COc1ccc(NC=C(C#N)c2nn[nH]n2)cc1.
What is the InChIKey of 3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is RHHLKYSQJRPWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O/c1-10(2)9-21-13-5-3-12(4-6-13)16-8-11(7-15)14-17-19-20-18-14/h3-6,8,10,16H,9H2,1-2H3,(H,17,18,19,20).
What are the key properties of 3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 284.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).