1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine

C18H28N2 — CID 70191024

IUPAC1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine
SMILESCC1=CCC(CNC2CCN(C3=CCCC=C3)C2)CC1
InChIInChI=1S/C18H28N2/c1-15-7-9-16(10-8-15)13-19-17-11-12-20(14-17)18-5-3-2-4-6-18/h3,5-7,16-17,19H,2,4,8-14H2,1H3
InChIKeyJDYRMUPGUUGEIS-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.63
Rot. Bonds4

About 1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine

1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine (PubChem CID 70191024) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine
PubChem CID70191024
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine
SMILESCC1=CCC(CNC2CCN(C3=CCCC=C3)C2)CC1
InChIInChI=1S/C18H28N2/c1-15-7-9-16(10-8-15)13-19-17-11-12-20(14-17)18-5-3-2-4-6-18/h3,5-7,16-17,19H,2,4,8-14H2,1H3
InChIKeyJDYRMUPGUUGEIS-UHFFFAOYSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine (CID 70191024) is 1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine is CC1=CCC(CNC2CCN(C3=CCCC=C3)C2)CC1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine?
The InChIKey is JDYRMUPGUUGEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-15-7-9-16(10-8-15)13-19-17-11-12-20(14-17)18-5-3-2-4-6-18/h3,5-7,16-17,19H,2,4,8-14H2,1H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine?
1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine has a molecular weight of 272.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-N-[(4-methylcyclohex-3-en-1-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 70191024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).