1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol

C11H17NO — CID 175271639

IUPAC1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol
SMILESC=CC1(NCC(C)O)C=CC=CC1
InChIInChI=1S/C11H17NO/c1-3-11(12-9-10(2)13)7-5-4-6-8-11/h3-7,10,12-13H,1,8-9H2,2H3
InChIKeyCGBNVMRCZSEVRR-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.40
Rot. Bonds4

About 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol

1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol (PubChem CID 175271639) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol
PubChem CID175271639
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol
SMILESC=CC1(NCC(C)O)C=CC=CC1
InChIInChI=1S/C11H17NO/c1-3-11(12-9-10(2)13)7-5-4-6-8-11/h3-7,10,12-13H,1,8-9H2,2H3
InChIKeyCGBNVMRCZSEVRR-UHFFFAOYSA-N
XLogP1.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol?
The IUPAC name of 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol (CID 175271639) is 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol is C=CC1(NCC(C)O)C=CC=CC1.
What is the InChIKey of 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol?
The InChIKey is CGBNVMRCZSEVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-11(12-9-10(2)13)7-5-4-6-8-11/h3-7,10,12-13H,1,8-9H2,2H3.
What are the key properties of 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol?
1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol has a molecular weight of 179.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)amino]propan-2-ol is sourced from PubChem (CID 175271639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).