1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine

C11H18N2 — CID 91029021

IUPAC1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine
SMILESNC1CCN(CC2=CC=CCC2)C1
InChIInChI=1S/C11H18N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-2,4,11H,3,5-9,12H2
InChIKeyLORYLQXBBMLGPT-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.30
Rot. Bonds2

About 1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine

1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine (PubChem CID 91029021) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine
PubChem CID91029021
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine
SMILESNC1CCN(CC2=CC=CCC2)C1
InChIInChI=1S/C11H18N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-2,4,11H,3,5-9,12H2
InChIKeyLORYLQXBBMLGPT-UHFFFAOYSA-N
XLogP1.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine (CID 91029021) is 1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for 1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine is NC1CCN(CC2=CC=CCC2)C1.
What is the InChIKey of 1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine?
The InChIKey is LORYLQXBBMLGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-2,4,11H,3,5-9,12H2.
What are the key properties of 1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine?
1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine has a molecular weight of 178.28 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 91029021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).