1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine

C16H21N — CID 126676399

IUPAC1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine
SMILESC=C(C)C1=CN(CC2=CC=CCC2)CC(C)=C1
InChIInChI=1S/C16H21N/c1-13(2)16-9-14(3)10-17(12-16)11-15-7-5-4-6-8-15/h4-5,7,9,12H,1,6,8,10-11H2,2-3H3
InChIKeyXRWPFCPNFGBEPG-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.98
Rot. Bonds3

About 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine

1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine (PubChem CID 126676399) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine.

Molecular Properties

Compound Name1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine
PubChem CID126676399
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine
SMILESC=C(C)C1=CN(CC2=CC=CCC2)CC(C)=C1
InChIInChI=1S/C16H21N/c1-13(2)16-9-14(3)10-17(12-16)11-15-7-5-4-6-8-15/h4-5,7,9,12H,1,6,8,10-11H2,2-3H3
InChIKeyXRWPFCPNFGBEPG-UHFFFAOYSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine?
The IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine (CID 126676399) is 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine.
What is the SMILES notation for 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine?
The canonical SMILES for 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine is C=C(C)C1=CN(CC2=CC=CCC2)CC(C)=C1.
What is the InChIKey of 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine?
The InChIKey is XRWPFCPNFGBEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-13(2)16-9-14(3)10-17(12-16)11-15-7-5-4-6-8-15/h4-5,7,9,12H,1,6,8,10-11H2,2-3H3.
What are the key properties of 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine?
1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine has a molecular weight of 227.35 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methyl-5-prop-1-en-2-yl-2H-pyridine is sourced from PubChem (CID 126676399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).