2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile

C16H18N4 — CID 102624019

IUPAC2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile
SMILESCCN(Cc1ccncc1)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C16H18N4/c1-2-20(12-13-6-9-19-10-7-13)15-3-4-16(18)14(11-15)5-8-17/h3-4,6-7,9-11H,2,5,12,18H2,1H3
InChIKeyUXIMIVKHPWYRMZ-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.76
Rot. Bonds5

About 2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile

2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile (PubChem CID 102624019) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile
PubChem CID102624019
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile
SMILESCCN(Cc1ccncc1)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C16H18N4/c1-2-20(12-13-6-9-19-10-7-13)15-3-4-16(18)14(11-15)5-8-17/h3-4,6-7,9-11H,2,5,12,18H2,1H3
InChIKeyUXIMIVKHPWYRMZ-UHFFFAOYSA-N
XLogP2.76
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile (CID 102624019) is 2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile is CCN(Cc1ccncc1)c1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile?
The InChIKey is UXIMIVKHPWYRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-2-20(12-13-6-9-19-10-7-13)15-3-4-16(18)14(11-15)5-8-17/h3-4,6-7,9-11H,2,5,12,18H2,1H3.
What are the key properties of 2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile?
2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102624019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).