(4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol

C9H13NO — CID 88977937

IUPAC(4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol
SMILESCC1=C(CO)C=C=C(N)C1C
InChIInChI=1S/C9H13NO/c1-6-7(2)9(10)4-3-8(6)5-11/h3,7,11H,5,10H2,1-2H3
InChIKeyMGWYNAHNXPYQQM-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.94
Rot. Bonds1

About (4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol

(4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol (PubChem CID 88977937) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol.

Molecular Properties

Compound Name(4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol
PubChem CID88977937
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol
SMILESCC1=C(CO)C=C=C(N)C1C
InChIInChI=1S/C9H13NO/c1-6-7(2)9(10)4-3-8(6)5-11/h3,7,11H,5,10H2,1-2H3
InChIKeyMGWYNAHNXPYQQM-UHFFFAOYSA-N
XLogP0.94
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol?
The IUPAC name of (4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol (CID 88977937) is (4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol.
What is the SMILES notation for (4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol?
The canonical SMILES for (4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol is CC1=C(CO)C=C=C(N)C1C.
What is the InChIKey of (4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol?
The InChIKey is MGWYNAHNXPYQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-6-7(2)9(10)4-3-8(6)5-11/h3,7,11H,5,10H2,1-2H3.
What are the key properties of (4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol?
(4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol has a molecular weight of 151.21 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2,3-dimethylcyclohexa-1,4,5-trien-1-yl)methanol is sourced from PubChem (CID 88977937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).