N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine

C13H20N2 — CID 166143284

IUPACN-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine
SMILESCN1CCCC1/C=N/CC1=CC=CCC1
InChIInChI=1S/C13H20N2/c1-15-9-5-8-13(15)11-14-10-12-6-3-2-4-7-12/h2-3,6,11,13H,4-5,7-10H2,1H3/b14-11+
InChIKeyRTIMTIWOGRDOKM-SDNWHVSQSA-N
MW204.32 g/mol
LogP2.43
Rot. Bonds3

About N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine

N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine (PubChem CID 166143284) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine.

Molecular Properties

Compound NameN-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine
PubChem CID166143284
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC NameN-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine
SMILESCN1CCCC1/C=N/CC1=CC=CCC1
InChIInChI=1S/C13H20N2/c1-15-9-5-8-13(15)11-14-10-12-6-3-2-4-7-12/h2-3,6,11,13H,4-5,7-10H2,1H3/b14-11+
InChIKeyRTIMTIWOGRDOKM-SDNWHVSQSA-N
XLogP2.43
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine?
The IUPAC name of N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine (CID 166143284) is N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine.
What is the SMILES notation for N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine?
The canonical SMILES for N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine is CN1CCCC1/C=N/CC1=CC=CCC1.
What is the InChIKey of N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine?
The InChIKey is RTIMTIWOGRDOKM-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H20N2/c1-15-9-5-8-13(15)11-14-10-12-6-3-2-4-7-12/h2-3,6,11,13H,4-5,7-10H2,1H3/b14-11+.
What are the key properties of N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine?
N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine has a molecular weight of 204.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine is sourced from PubChem (CID 166143284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).