N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine

C10H18N2 — CID 167480682

IUPACN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine
SMILESCCC/C=N/CC1=CCNCC1
InChIInChI=1S/C10H18N2/c1-2-3-6-12-9-10-4-7-11-8-5-10/h4,6,11H,2-3,5,7-9H2,1H3/b12-6+
InChIKeyHSMUAFIMUCTXTA-WUXMJOGZSA-N
MW166.27 g/mol
LogP1.78
Rot. Bonds4

About N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine

N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine (PubChem CID 167480682) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine.

Molecular Properties

Compound NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine
PubChem CID167480682
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine
SMILESCCC/C=N/CC1=CCNCC1
InChIInChI=1S/C10H18N2/c1-2-3-6-12-9-10-4-7-11-8-5-10/h4,6,11H,2-3,5,7-9H2,1H3/b12-6+
InChIKeyHSMUAFIMUCTXTA-WUXMJOGZSA-N
XLogP1.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine?
The IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine (CID 167480682) is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine.
What is the SMILES notation for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine?
The canonical SMILES for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine is CCC/C=N/CC1=CCNCC1.
What is the InChIKey of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine?
The InChIKey is HSMUAFIMUCTXTA-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H18N2/c1-2-3-6-12-9-10-4-7-11-8-5-10/h4,6,11H,2-3,5,7-9H2,1H3/b12-6+.
What are the key properties of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine?
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine has a molecular weight of 166.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butan-1-imine is sourced from PubChem (CID 167480682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).