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[5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol

C18H26N2O — CID 123158820

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol
SMILESNC1C=CC(CC2CCC(C(O)C3=CCCC=C3)N2)=CC1
InChIInChI=1S/C18H26N2O/c19-15-8-6-13(7-9-15)12-16-10-11-17(20-16)18(21)14-4-2-1-3-5-14/h2,4-8,15-18,20-21H,1,3,9-12,19H2
InChIKeyIWQZAQHDFRXFGX-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.35
Rot. Bonds4

About [5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol

[5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol (PubChem CID 123158820) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is [5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol.

Molecular Properties

Compound Name[5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol
PubChem CID123158820
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name[5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol
SMILESNC1C=CC(CC2CCC(C(O)C3=CCCC=C3)N2)=CC1
InChIInChI=1S/C18H26N2O/c19-15-8-6-13(7-9-15)12-16-10-11-17(20-16)18(21)14-4-2-1-3-5-14/h2,4-8,15-18,20-21H,1,3,9-12,19H2
InChIKeyIWQZAQHDFRXFGX-UHFFFAOYSA-N
XLogP2.35
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol?
The IUPAC name of [5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol (CID 123158820) is [5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol.
What is the SMILES notation for [5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol?
The canonical SMILES for [5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol is NC1C=CC(CC2CCC(C(O)C3=CCCC=C3)N2)=CC1.
What is the InChIKey of [5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol?
The InChIKey is IWQZAQHDFRXFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c19-15-8-6-13(7-9-15)12-16-10-11-17(20-16)18(21)14-4-2-1-3-5-14/h2,4-8,15-18,20-21H,1,3,9-12,19H2.
What are the key properties of [5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol?
[5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol has a molecular weight of 286.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol is sourced from PubChem (CID 123158820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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