3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine

C14H18N2 — CID 155763764

IUPAC3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine
SMILESCc1cccnc1CCCCC1=CN=CC1
InChIInChI=1S/C14H18N2/c1-12-5-4-9-16-14(12)7-3-2-6-13-8-10-15-11-13/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyMRXSHJPNUGCJPE-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.46
Rot. Bonds5

About 3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine

3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine (PubChem CID 155763764) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine.

Molecular Properties

Compound Name3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine
PubChem CID155763764
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine
SMILESCc1cccnc1CCCCC1=CN=CC1
InChIInChI=1S/C14H18N2/c1-12-5-4-9-16-14(12)7-3-2-6-13-8-10-15-11-13/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyMRXSHJPNUGCJPE-UHFFFAOYSA-N
XLogP3.46
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine?
The IUPAC name of 3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine (CID 155763764) is 3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine.
What is the SMILES notation for 3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine?
The canonical SMILES for 3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine is Cc1cccnc1CCCCC1=CN=CC1.
What is the InChIKey of 3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine?
The InChIKey is MRXSHJPNUGCJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-12-5-4-9-16-14(12)7-3-2-6-13-8-10-15-11-13/h4-5,9-11H,2-3,6-8H2,1H3.
What are the key properties of 3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine?
3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine has a molecular weight of 214.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(3H-pyrrol-4-yl)butyl]pyridine is sourced from PubChem (CID 155763764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).