1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol

C11H19NO — CID 144663288

IUPAC1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol
SMILESCCC(C)C(O)NC1C=CC=CC1
InChIInChI=1S/C11H19NO/c1-3-9(2)11(13)12-10-7-5-4-6-8-10/h4-7,9-13H,3,8H2,1-2H3
InChIKeyZWQIYFDEGSVITQ-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.83
Rot. Bonds4

About 1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol

1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol (PubChem CID 144663288) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol.

Molecular Properties

Compound Name1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol
PubChem CID144663288
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol
SMILESCCC(C)C(O)NC1C=CC=CC1
InChIInChI=1S/C11H19NO/c1-3-9(2)11(13)12-10-7-5-4-6-8-10/h4-7,9-13H,3,8H2,1-2H3
InChIKeyZWQIYFDEGSVITQ-UHFFFAOYSA-N
XLogP1.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.83
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-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol?
The IUPAC name of 1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol (CID 144663288) is 1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol.
What is the SMILES notation for 1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol?
The canonical SMILES for 1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol is CCC(C)C(O)NC1C=CC=CC1.
What is the InChIKey of 1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol?
The InChIKey is ZWQIYFDEGSVITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-9(2)11(13)12-10-7-5-4-6-8-10/h4-7,9-13H,3,8H2,1-2H3.
What are the key properties of 1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol?
1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol has a molecular weight of 181.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-2,4-dien-1-ylamino)-2-methylbutan-1-ol is sourced from PubChem (CID 144663288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).