1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol

C14H22N2O — CID 175178679

IUPAC1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol
SMILESOC1(NC2CCC2)C=CC=C(NC2CCC2)C1
InChIInChI=1S/C14H22N2O/c17-14(16-12-6-2-7-12)9-3-8-13(10-14)15-11-4-1-5-11/h3,8-9,11-12,15-17H,1-2,4-7,10H2
InChIKeyCXHBTWQZGKBMNO-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.80
Rot. Bonds4

About 1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol

1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol (PubChem CID 175178679) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol
PubChem CID175178679
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol
SMILESOC1(NC2CCC2)C=CC=C(NC2CCC2)C1
InChIInChI=1S/C14H22N2O/c17-14(16-12-6-2-7-12)9-3-8-13(10-14)15-11-4-1-5-11/h3,8-9,11-12,15-17H,1-2,4-7,10H2
InChIKeyCXHBTWQZGKBMNO-UHFFFAOYSA-N
XLogP1.80
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol (CID 175178679) is 1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol is OC1(NC2CCC2)C=CC=C(NC2CCC2)C1.
What is the InChIKey of 1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol?
The InChIKey is CXHBTWQZGKBMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c17-14(16-12-6-2-7-12)9-3-8-13(10-14)15-11-4-1-5-11/h3,8-9,11-12,15-17H,1-2,4-7,10H2.
What are the key properties of 1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol?
1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol has a molecular weight of 234.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(cyclobutylamino)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 175178679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).