1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol

C19H33NO — CID 70892483

IUPAC1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol
SMILESCCCCC(O)NC1=CC=C(C2CCCC(C)C2C)CC1
InChIInChI=1S/C19H33NO/c1-4-5-9-19(21)20-17-12-10-16(11-13-17)18-8-6-7-14(2)15(18)3/h10,12,14-15,18-21H,4-9,11,13H2,1-3H3
InChIKeyCVTGWUCYYOFMIS-UHFFFAOYSA-N
MW291.48 g/mol
LogP4.76
Rot. Bonds6

About 1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol

1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol (PubChem CID 70892483) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol
PubChem CID70892483
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol
SMILESCCCCC(O)NC1=CC=C(C2CCCC(C)C2C)CC1
InChIInChI=1S/C19H33NO/c1-4-5-9-19(21)20-17-12-10-16(11-13-17)18-8-6-7-14(2)15(18)3/h10,12,14-15,18-21H,4-9,11,13H2,1-3H3
InChIKeyCVTGWUCYYOFMIS-UHFFFAOYSA-N
XLogP4.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol?
The IUPAC name of 1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol (CID 70892483) is 1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol.
What is the SMILES notation for 1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol?
The canonical SMILES for 1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol is CCCCC(O)NC1=CC=C(C2CCCC(C)C2C)CC1.
What is the InChIKey of 1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol?
The InChIKey is CVTGWUCYYOFMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-4-5-9-19(21)20-17-12-10-16(11-13-17)18-8-6-7-14(2)15(18)3/h10,12,14-15,18-21H,4-9,11,13H2,1-3H3.
What are the key properties of 1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol?
1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol has a molecular weight of 291.48 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]amino]pentan-1-ol is sourced from PubChem (CID 70892483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).