3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol

C9H16N2O — CID 22227376

IUPAC3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol
SMILESCC1(CCN)CC=C(N)C=C1O
InChIInChI=1S/C9H16N2O/c1-9(4-5-10)3-2-7(11)6-8(9)12/h2,6,12H,3-5,10-11H2,1H3
InChIKeyIXOGQQDEHVTAEJ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.03
Rot. Bonds2

About 3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol

3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol (PubChem CID 22227376) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol
PubChem CID22227376
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol
SMILESCC1(CCN)CC=C(N)C=C1O
InChIInChI=1S/C9H16N2O/c1-9(4-5-10)3-2-7(11)6-8(9)12/h2,6,12H,3-5,10-11H2,1H3
InChIKeyIXOGQQDEHVTAEJ-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol (CID 22227376) is 3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol is CC1(CCN)CC=C(N)C=C1O.
What is the InChIKey of 3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol?
The InChIKey is IXOGQQDEHVTAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(4-5-10)3-2-7(11)6-8(9)12/h2,6,12H,3-5,10-11H2,1H3.
What are the key properties of 3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol?
3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol has a molecular weight of 168.24 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 22227376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).