2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile

C18H21N3 — CID 75440799

IUPAC2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile
SMILESCc1cccc(C2=CCN(CC(C#N)CCC#N)CC2)c1
InChIInChI=1S/C18H21N3/c1-15-4-2-6-18(12-15)17-7-10-21(11-8-17)14-16(13-20)5-3-9-19/h2,4,6-7,12,16H,3,5,8,10-11,14H2,1H3
InChIKeyDBTKCDGUOATRRV-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.53
Rot. Bonds5

About 2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile

2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile (PubChem CID 75440799) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile
PubChem CID75440799
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile
SMILESCc1cccc(C2=CCN(CC(C#N)CCC#N)CC2)c1
InChIInChI=1S/C18H21N3/c1-15-4-2-6-18(12-15)17-7-10-21(11-8-17)14-16(13-20)5-3-9-19/h2,4,6-7,12,16H,3,5,8,10-11,14H2,1H3
InChIKeyDBTKCDGUOATRRV-UHFFFAOYSA-N
XLogP3.53
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile?
The IUPAC name of 2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile (CID 75440799) is 2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile.
What is the SMILES notation for 2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile?
The canonical SMILES for 2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile is Cc1cccc(C2=CCN(CC(C#N)CCC#N)CC2)c1.
What is the InChIKey of 2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile?
The InChIKey is DBTKCDGUOATRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-15-4-2-6-18(12-15)17-7-10-21(11-8-17)14-16(13-20)5-3-9-19/h2,4,6-7,12,16H,3,5,8,10-11,14H2,1H3.
What are the key properties of 2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile?
2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile has a molecular weight of 279.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile is sourced from PubChem (CID 75440799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).