(1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol

C8H14N2O — CID 139685100

IUPAC(1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol
SMILESC[C@H](O)C1(N)C=CC=CC1N
InChIInChI=1S/C8H14N2O/c1-6(11)8(10)5-3-2-4-7(8)9/h2-7,11H,9-10H2,1H3/t6-,7?,8?/m0/s1
InChIKeyCJNDBBJBMFVRGT-KKMMWDRVSA-N
MW154.21 g/mol
LogP-0.48
Rot. Bonds1

About (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol

(1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol (PubChem CID 139685100) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol
PubChem CID139685100
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name(1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol
SMILESC[C@H](O)C1(N)C=CC=CC1N
InChIInChI=1S/C8H14N2O/c1-6(11)8(10)5-3-2-4-7(8)9/h2-7,11H,9-10H2,1H3/t6-,7?,8?/m0/s1
InChIKeyCJNDBBJBMFVRGT-KKMMWDRVSA-N
XLogP-0.48
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-Amino-3-methyl-1-nitrocyclohexa-2,4-dien-1-yl)ethanol
CID 17775527
2-(1,6-Diaminocyclohexa-2,4-dien-1-yl)ethan-1-ol
CID 53423139
6-Amino-6-(aminomethyl)cyclohexa-2,4-dien-1-ol
CID 66883927
1-(1-Aminocyclohexa-2,4-dien-1-yl)ethanol
CID 69493735
2-Amino-1-(1-aminocyclohexa-2,4-dien-1-yl)ethanol
CID 70458369
6-(1-Aminoethyl)cyclohexa-2,4-dien-1-ol
CID 123385340
(6-Amino-2-methylcyclohexa-2,4-dien-1-yl)methanol
CID 132264489
[(6S)-6-amino-2-methylcyclohexa-2,4-dien-1-yl]methanol
CID 134550730
1-(1,6-Diaminocyclohexa-2,4-dien-1-yl)ethane-1,2-diol
CID 141611775
(1R,2S)-2-amino-1-cyclohexa-2,4-dien-1-ylpropan-1-ol
CID 148183583
(1,6-Diaminocyclohexa-2,4-dien-1-yl)methanol
CID 153770129
1-(6-Amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol
CID 158143112

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol?
The IUPAC name of (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol (CID 139685100) is (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol.
What is the SMILES notation for (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol?
The canonical SMILES for (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol is C[C@H](O)C1(N)C=CC=CC1N.
What is the InChIKey of (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol?
The InChIKey is CJNDBBJBMFVRGT-KKMMWDRVSA-N. The full InChI is InChI=1S/C8H14N2O/c1-6(11)8(10)5-3-2-4-7(8)9/h2-7,11H,9-10H2,1H3/t6-,7?,8?/m0/s1.
What are the key properties of (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol?
(1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol has a molecular weight of 154.21 g/mol, XLogP of -0.48, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,6-diaminocyclohexa-2,4-dien-1-yl)ethanol is sourced from PubChem (CID 139685100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).