N-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine

C20H36N2O — CID 129295856

IUPACN-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine
SMILESCCCCCCNC(CC1=CCC(OC)C=C1)CN1CCCC1
InChIInChI=1S/C20H36N2O/c1-3-4-5-6-13-21-19(17-22-14-7-8-15-22)16-18-9-11-20(23-2)12-10-18/h9-11,19-21H,3-8,12-17H2,1-2H3
InChIKeyNDPWLINOJSKYBW-UHFFFAOYSA-N
MW320.52 g/mol
LogP3.91
Rot. Bonds11

About N-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine

N-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine (PubChem CID 129295856) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is N-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine.

Molecular Properties

Compound NameN-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine
PubChem CID129295856
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC NameN-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine
SMILESCCCCCCNC(CC1=CCC(OC)C=C1)CN1CCCC1
InChIInChI=1S/C20H36N2O/c1-3-4-5-6-13-21-19(17-22-14-7-8-15-22)16-18-9-11-20(23-2)12-10-18/h9-11,19-21H,3-8,12-17H2,1-2H3
InChIKeyNDPWLINOJSKYBW-UHFFFAOYSA-N
XLogP3.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine?
The IUPAC name of N-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine (CID 129295856) is N-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine.
What is the SMILES notation for N-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine?
The canonical SMILES for N-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine is CCCCCCNC(CC1=CCC(OC)C=C1)CN1CCCC1.
What is the InChIKey of N-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine?
The InChIKey is NDPWLINOJSKYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O/c1-3-4-5-6-13-21-19(17-22-14-7-8-15-22)16-18-9-11-20(23-2)12-10-18/h9-11,19-21H,3-8,12-17H2,1-2H3.
What are the key properties of N-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine?
N-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine has a molecular weight of 320.52 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine is sourced from PubChem (CID 129295856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).