4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol

C11H17NO — CID 170978477

IUPAC4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol
SMILESCNC/C=C(\C)C1=CC=C(O)CC1
InChIInChI=1S/C11H17NO/c1-9(7-8-12-2)10-3-5-11(13)6-4-10/h3,5,7,12-13H,4,6,8H2,1-2H3/b9-7+
InChIKeyLLQMJKOUZAJNRQ-VQHVLOKHSA-N
MW179.26 g/mol
LogP2.31
Rot. Bonds3

About 4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol

4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol (PubChem CID 170978477) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol
PubChem CID170978477
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol
SMILESCNC/C=C(\C)C1=CC=C(O)CC1
InChIInChI=1S/C11H17NO/c1-9(7-8-12-2)10-3-5-11(13)6-4-10/h3,5,7,12-13H,4,6,8H2,1-2H3/b9-7+
InChIKeyLLQMJKOUZAJNRQ-VQHVLOKHSA-N
XLogP2.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3H-Tyramine
CID 129638138
4-[2-(Methylamino)ethyl]cyclohexa-1,3-dien-1-ol
CID 143147802
3-(Methylaminomethyl)cyclohexa-1,3-dien-1-ol
CID 143349340
4-(2-Aminoethyl)-2-methylcyclohexa-1,3-dien-1-ol
CID 147371898
1,2,3,4,5,6-Hexahydroisoquinolin-7-ol
CID 156355669
3-[[[(E)-but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-ol
CID 141801497

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol (CID 170978477) is 4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol is CNC/C=C(\C)C1=CC=C(O)CC1.
What is the InChIKey of 4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol?
The InChIKey is LLQMJKOUZAJNRQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(7-8-12-2)10-3-5-11(13)6-4-10/h3,5,7,12-13H,4,6,8H2,1-2H3/b9-7+.
What are the key properties of 4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol?
4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol has a molecular weight of 179.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(methylamino)but-2-en-2-yl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 170978477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).