5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol

C13H19NO2 — CID 117316475

IUPAC5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol
SMILESCc1cc(C2(N)CCCCC2)cc(O)c1O
InChIInChI=1S/C13H19NO2/c1-9-7-10(8-11(15)12(9)16)13(14)5-3-2-4-6-13/h7-8,15-16H,2-6,14H2,1H3
InChIKeyQQRLQHPBZGFEFW-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.52
Rot. Bonds1

About 5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol

5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol (PubChem CID 117316475) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol.

Molecular Properties

Compound Name5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol
PubChem CID117316475
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol
SMILESCc1cc(C2(N)CCCCC2)cc(O)c1O
InChIInChI=1S/C13H19NO2/c1-9-7-10(8-11(15)12(9)16)13(14)5-3-2-4-6-13/h7-8,15-16H,2-6,14H2,1H3
InChIKeyQQRLQHPBZGFEFW-UHFFFAOYSA-N
XLogP2.52
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol?
The IUPAC name of 5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol (CID 117316475) is 5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol.
What is the SMILES notation for 5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol?
The canonical SMILES for 5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol is Cc1cc(C2(N)CCCCC2)cc(O)c1O.
What is the InChIKey of 5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol?
The InChIKey is QQRLQHPBZGFEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9-7-10(8-11(15)12(9)16)13(14)5-3-2-4-6-13/h7-8,15-16H,2-6,14H2,1H3.
What are the key properties of 5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol?
5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol has a molecular weight of 221.30 g/mol, XLogP of 2.52, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol is sourced from PubChem (CID 117316475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).