3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine

C17H22N2 — CID 118549028

IUPAC3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine
SMILESCc1cncc(C2C=CC(CN3CCCC3)=CC2)c1
InChIInChI=1S/C17H22N2/c1-14-10-17(12-18-11-14)16-6-4-15(5-7-16)13-19-8-2-3-9-19/h4-6,10-12,16H,2-3,7-9,13H2,1H3
InChIKeyBCNZNUVBKJYDIL-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.46
Rot. Bonds3

About 3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine

3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine (PubChem CID 118549028) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine.

Molecular Properties

Compound Name3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine
PubChem CID118549028
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine
SMILESCc1cncc(C2C=CC(CN3CCCC3)=CC2)c1
InChIInChI=1S/C17H22N2/c1-14-10-17(12-18-11-14)16-6-4-15(5-7-16)13-19-8-2-3-9-19/h4-6,10-12,16H,2-3,7-9,13H2,1H3
InChIKeyBCNZNUVBKJYDIL-UHFFFAOYSA-N
XLogP3.46
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine?
The IUPAC name of 3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine (CID 118549028) is 3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine.
What is the SMILES notation for 3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine?
The canonical SMILES for 3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine is Cc1cncc(C2C=CC(CN3CCCC3)=CC2)c1.
What is the InChIKey of 3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine?
The InChIKey is BCNZNUVBKJYDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-14-10-17(12-18-11-14)16-6-4-15(5-7-16)13-19-8-2-3-9-19/h4-6,10-12,16H,2-3,7-9,13H2,1H3.
What are the key properties of 3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine?
3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine has a molecular weight of 254.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine is sourced from PubChem (CID 118549028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).