2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile

C14H20N4 — CID 106022810

IUPAC2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile
SMILESCN1CCCC1CNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C14H20N4/c1-18-8-2-3-13(18)10-17-12-4-5-14(16)11(9-12)6-7-15/h4-5,9,13,17H,2-3,6,8,10,16H2,1H3
InChIKeyQSYJTSTVWKJJNJ-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.84
Rot. Bonds4

About 2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile

2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile (PubChem CID 106022810) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile
PubChem CID106022810
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile
SMILESCN1CCCC1CNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C14H20N4/c1-18-8-2-3-13(18)10-17-12-4-5-14(16)11(9-12)6-7-15/h4-5,9,13,17H,2-3,6,8,10,16H2,1H3
InChIKeyQSYJTSTVWKJJNJ-UHFFFAOYSA-N
XLogP1.84
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile (CID 106022810) is 2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile is CN1CCCC1CNc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile?
The InChIKey is QSYJTSTVWKJJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-18-8-2-3-13(18)10-17-12-4-5-14(16)11(9-12)6-7-15/h4-5,9,13,17H,2-3,6,8,10,16H2,1H3.
What are the key properties of 2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile?
2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile has a molecular weight of 244.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 106022810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).