2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile

C15H22N4 — CID 102624557

IUPAC2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile
SMILESCC(CNc1ccc(N)c(CC#N)c1)N1CCCC1
InChIInChI=1S/C15H22N4/c1-12(19-8-2-3-9-19)11-18-14-4-5-15(17)13(10-14)6-7-16/h4-5,10,12,18H,2-3,6,8-9,11,17H2,1H3
InChIKeyXQYSCKXZDCKMEI-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.23
Rot. Bonds5

About 2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile

2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile (PubChem CID 102624557) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile
PubChem CID102624557
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile
SMILESCC(CNc1ccc(N)c(CC#N)c1)N1CCCC1
InChIInChI=1S/C15H22N4/c1-12(19-8-2-3-9-19)11-18-14-4-5-15(17)13(10-14)6-7-16/h4-5,10,12,18H,2-3,6,8-9,11,17H2,1H3
InChIKeyXQYSCKXZDCKMEI-UHFFFAOYSA-N
XLogP2.23
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile
CID 102624720
2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile
CID 106022810
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile
CID 102624620
2-[2-amino-5-[(2-propan-2-ylcyclohexyl)amino]phenyl]acetonitrile
CID 102624577
2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile
CID 102624158
2-[2-amino-5-(cyclobutylamino)phenyl]acetonitrile
CID 102624243
4-N-(2-piperidin-1-ylpropyl)pyridine-2,4-diamine
CID 113367725
2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 115500440
2-[2-amino-5-[(2,2-dimethylcyclopropyl)amino]phenyl]acetonitrile
CID 102624187
2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile
CID 102624696

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile (CID 102624557) is 2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile is CC(CNc1ccc(N)c(CC#N)c1)N1CCCC1.
What is the InChIKey of 2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile?
The InChIKey is XQYSCKXZDCKMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-12(19-8-2-3-9-19)11-18-14-4-5-15(17)13(10-14)6-7-16/h4-5,10,12,18H,2-3,6,8-9,11,17H2,1H3.
What are the key properties of 2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile?
2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile is sourced from PubChem (CID 102624557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).