3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C15H17N7 — CID 169342822

IUPAC3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1CN1CCCC1)c1nn[nH]n1
InChIInChI=1S/C15H17N7/c16-9-13(15-18-20-21-19-15)10-17-14-6-2-1-5-12(14)11-22-7-3-4-8-22/h1-2,5-6,10,17H,3-4,7-8,11H2,(H,18,19,20,21)
InChIKeyOFQMXEAMQCJNSS-UHFFFAOYSA-N
MW295.35 g/mol
LogP1.77
Rot. Bonds5

About 3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342822) has the molecular formula C15H17N7 and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342822
Molecular FormulaC15H17N7
Molecular Weight295.35 g/mol
Exact Mass295.15
IUPAC Name3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1CN1CCCC1)c1nn[nH]n1
InChIInChI=1S/C15H17N7/c16-9-13(15-18-20-21-19-15)10-17-14-6-2-1-5-12(14)11-22-7-3-4-8-22/h1-2,5-6,10,17H,3-4,7-8,11H2,(H,18,19,20,21)
InChIKeyOFQMXEAMQCJNSS-UHFFFAOYSA-N
XLogP1.77
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344451
3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344140
3-[2-(2-hydroxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345345
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306
3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343584
N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
CID 169347036
3-[2-(5-methylfuran-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344029
3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345713
3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342279
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid
CID 169347031
3-[3-(difluoromethoxy)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346269

Frequently Asked Questions

What is the IUPAC name of 3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342822) is 3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccccc1CN1CCCC1)c1nn[nH]n1.
What is the InChIKey of 3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is OFQMXEAMQCJNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7/c16-9-13(15-18-20-21-19-15)10-17-14-6-2-1-5-12(14)11-22-7-3-4-8-22/h1-2,5-6,10,17H,3-4,7-8,11H2,(H,18,19,20,21).
What are the key properties of 3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 295.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).