2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol

C9H16N2O — CID 141050772

IUPAC2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol
SMILESCC1(CCO)C=C(N)C=CC1N
InChIInChI=1S/C9H16N2O/c1-9(4-5-12)6-7(10)2-3-8(9)11/h2-3,6,8,12H,4-5,10-11H2,1H3
InChIKeySXAWBXZDXKQJAG-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.11
Rot. Bonds2

About 2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol

2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol (PubChem CID 141050772) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol.

Molecular Properties

Compound Name2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol
PubChem CID141050772
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol
SMILESCC1(CCO)C=C(N)C=CC1N
InChIInChI=1S/C9H16N2O/c1-9(4-5-12)6-7(10)2-3-8(9)11/h2-3,6,8,12H,4-5,10-11H2,1H3
InChIKeySXAWBXZDXKQJAG-UHFFFAOYSA-N
XLogP0.11
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-Amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol
CID 22227376
2-(6-Amino-1-methylcyclohexa-2,4-dien-1-yl)ethanol
CID 70183220
2-(4,6-Diamino-1-ethylcyclohexa-2,4-dien-1-yl)ethanol
CID 70455380
2-(6-Aminocyclohexa-2,4-dien-1-yl)ethanol
CID 123422914
2-[4,6-Diamino-1-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]ethanol
CID 141550695
2-(4-Amino-1-methylcyclohexa-2,4-dien-1-yl)ethanol
CID 153777656
2-amino-3-[(1S)-4-aminocyclohexa-2,4-dien-1-yl]propan-1-ol
CID 164094001
(2R)-2-amino-2-[(1R)-1-methylcyclohexa-2,4-dien-1-yl]ethanol
CID 173490571
(4E,6Z,8E)-2,7-diamino-8-ethenyl-4-methylundeca-4,6,8,10-tetraen-1-ol
CID 141882620

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol?
The IUPAC name of 2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol (CID 141050772) is 2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol.
What is the SMILES notation for 2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol?
The canonical SMILES for 2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol is CC1(CCO)C=C(N)C=CC1N.
What is the InChIKey of 2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol?
The InChIKey is SXAWBXZDXKQJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(4-5-12)6-7(10)2-3-8(9)11/h2-3,6,8,12H,4-5,10-11H2,1H3.
What are the key properties of 2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol?
2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol has a molecular weight of 168.24 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diamino-1-methylcyclohexa-2,4-dien-1-yl)ethanol is sourced from PubChem (CID 141050772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).