2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile

C13H17N3 — CID 102624678

IUPAC2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile
SMILESC=CCC(C)Nc1ccc(N)c(CC#N)c1
InChIInChI=1S/C13H17N3/c1-3-4-10(2)16-12-5-6-13(15)11(9-12)7-8-14/h3,5-6,9-10,16H,1,4,7,15H2,2H3
InChIKeyMFUUTQWCIGHLRF-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.71
Rot. Bonds5

About 2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile

2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile (PubChem CID 102624678) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile
PubChem CID102624678
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile
SMILESC=CCC(C)Nc1ccc(N)c(CC#N)c1
InChIInChI=1S/C13H17N3/c1-3-4-10(2)16-12-5-6-13(15)11(9-12)7-8-14/h3,5-6,9-10,16H,1,4,7,15H2,2H3
InChIKeyMFUUTQWCIGHLRF-UHFFFAOYSA-N
XLogP2.71
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile 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

4-N-pent-4-en-2-ylbenzene-1,2,4-triamine
CID 106751150
2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile
CID 102623713
2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile
CID 114985453
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile
CID 106348212
2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile
CID 102624720
2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile
CID 102623816
2-[2-amino-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]phenyl]acetonitrile
CID 102624625
2-[2-amino-5-[(1-methoxy-2-methylpropan-2-yl)amino]phenyl]acetonitrile
CID 102624681
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
2-[2-amino-5-[(2-propan-2-ylcyclohexyl)amino]phenyl]acetonitrile
CID 102624577
2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile
CID 102624557

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile (CID 102624678) is 2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile is C=CCC(C)Nc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile?
The InChIKey is MFUUTQWCIGHLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-4-10(2)16-12-5-6-13(15)11(9-12)7-8-14/h3,5-6,9-10,16H,1,4,7,15H2,2H3.
What are the key properties of 2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile?
2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile is sourced from PubChem (CID 102624678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).