N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine

C14H24N2 — CID 173159478

IUPACN-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine
SMILESCN1CCCC1CCNCC1=CCCC=C1
InChIInChI=1S/C14H24N2/c1-16-11-5-8-14(16)9-10-15-12-13-6-3-2-4-7-13/h3,6-7,14-15H,2,4-5,8-12H2,1H3
InChIKeyFSEMUUDWSGUAHW-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.34
Rot. Bonds5

About N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine

N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine (PubChem CID 173159478) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine.

Molecular Properties

Compound NameN-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine
PubChem CID173159478
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC NameN-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine
SMILESCN1CCCC1CCNCC1=CCCC=C1
InChIInChI=1S/C14H24N2/c1-16-11-5-8-14(16)9-10-15-12-13-6-3-2-4-7-13/h3,6-7,14-15H,2,4-5,8-12H2,1H3
InChIKeyFSEMUUDWSGUAHW-UHFFFAOYSA-N
XLogP2.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
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 N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine?
The IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine (CID 173159478) is N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine.
What is the SMILES notation for N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine?
The canonical SMILES for N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine is CN1CCCC1CCNCC1=CCCC=C1.
What is the InChIKey of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine?
The InChIKey is FSEMUUDWSGUAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2/c1-16-11-5-8-14(16)9-10-15-12-13-6-3-2-4-7-13/h3,6-7,14-15H,2,4-5,8-12H2,1H3.
What are the key properties of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine?
N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine has a molecular weight of 220.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine is sourced from PubChem (CID 173159478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).