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

C18H26N2O — CID 123158820

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

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

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Related Compounds

8-Amino-1-(propan-2-ylamino)-1,2,5,6,7,8-hexahydronaphthalen-2-ol
CID 89636920
6-(Cyclopentylamino)-1,2,5,6,7,8-hexahydronaphthalene-1,2,5-triol
CID 138682301
(R)-1,2-dihydropyridin-5-yl-[(2S)-pyrrolidin-2-yl]methanol;ethane
CID 141855115
4-Ethenyl-2-[5-(2-methylprop-2-enylamino)pentyl]cyclohexa-2,4-dien-1-ol
CID 147309129
(1R,3Z)-4,6-dimethyl-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol
CID 155010717
[(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol
CID 177364899
Cycloocten-1-yl(pyrrolidin-2-yl)methanol
CID 106651721
Cyclohexen-1-yl(pyrrolidin-2-yl)methanol
CID 106651722
Cyclohepten-1-yl(pyrrolidin-2-yl)methanol
CID 106651723
(R)-cyclopenten-1-yl-[(2S)-pyrrolidin-2-yl]methanol
CID 130935112
(R)-1,2-dihydropyridin-5-yl-[(2S)-pyrrolidin-2-yl]methanol
CID 141855116
(2E,3Z)-2-ethylidene-1-[(2R)-pyrrolidin-2-yl]hexa-3,5-dien-1-ol
CID 143526528

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).