2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene

C24H29N5 — CID 176990329

IUPAC2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene
SMILESN#CCc1ccc(CCNCCCNc2cccnc2N)cc1.c1ccccc1
InChIInChI=1S/C18H23N5.C6H6/c19-10-8-15-4-6-16(7-5-15)9-14-21-11-2-13-22-17-3-1-12-23-18(17)20;1-2-4-6-5-3-1/h1,3-7,12,21-22H,2,8-9,11,13-14H2,(H2,20,23);1-6H
InChIKeyOTWOIXWSMDBXDB-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.05
Rot. Bonds9

About 2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene

2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene (PubChem CID 176990329) has the molecular formula C24H29N5 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene.

Molecular Properties

Compound Name2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene
PubChem CID176990329
Molecular FormulaC24H29N5
Molecular Weight387.53 g/mol
Exact Mass387.24
IUPAC Name2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene
SMILESN#CCc1ccc(CCNCCCNc2cccnc2N)cc1.c1ccccc1
InChIInChI=1S/C18H23N5.C6H6/c19-10-8-15-4-6-16(7-5-15)9-14-21-11-2-13-22-17-3-1-12-23-18(17)20;1-2-4-6-5-3-1/h1,3-7,12,21-22H,2,8-9,11,13-14H2,(H2,20,23);1-6H
InChIKeyOTWOIXWSMDBXDB-UHFFFAOYSA-N
XLogP4.05
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene?
The IUPAC name of 2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene (CID 176990329) is 2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene.
What is the SMILES notation for 2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene?
The canonical SMILES for 2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene is N#CCc1ccc(CCNCCCNc2cccnc2N)cc1.c1ccccc1.
What is the InChIKey of 2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene?
The InChIKey is OTWOIXWSMDBXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5.C6H6/c19-10-8-15-4-6-16(7-5-15)9-14-21-11-2-13-22-17-3-1-12-23-18(17)20;1-2-4-6-5-3-1/h1,3-7,12,21-22H,2,8-9,11,13-14H2,(H2,20,23);1-6H.
What are the key properties of 2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene?
2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene has a molecular weight of 387.53 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene is sourced from PubChem (CID 176990329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).