2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile

C18H19N3 — CID 102623913

IUPAC2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile
SMILESN#CCc1cc(N(Cc2ccccc2)C2CC2)ccc1N
InChIInChI=1S/C18H19N3/c19-11-10-15-12-17(8-9-18(15)20)21(16-6-7-16)13-14-4-2-1-3-5-14/h1-5,8-9,12,16H,6-7,10,13,20H2
InChIKeyXKIQGTNKAKOQFB-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.50
Rot. Bonds5

About 2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile

2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile (PubChem CID 102623913) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile
PubChem CID102623913
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile
SMILESN#CCc1cc(N(Cc2ccccc2)C2CC2)ccc1N
InChIInChI=1S/C18H19N3/c19-11-10-15-12-17(8-9-18(15)20)21(16-6-7-16)13-14-4-2-1-3-5-14/h1-5,8-9,12,16H,6-7,10,13,20H2
InChIKeyXKIQGTNKAKOQFB-UHFFFAOYSA-N
XLogP3.50
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[benzyl(cyclopropyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile (CID 102623913) is 2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile is N#CCc1cc(N(Cc2ccccc2)C2CC2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile?
The InChIKey is XKIQGTNKAKOQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c19-11-10-15-12-17(8-9-18(15)20)21(16-6-7-16)13-14-4-2-1-3-5-14/h1-5,8-9,12,16H,6-7,10,13,20H2.
What are the key properties of 2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile?
2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102623913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).