2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol

C18H31NO3 — CID 91826049

IUPAC2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol
SMILESCOc1c(N)c(O)c(C)c(CCC(C)CCCC(C)C)c1O
InChIInChI=1S/C18H31NO3/c1-11(2)7-6-8-12(3)9-10-14-13(4)16(20)15(19)18(22-5)17(14)21/h11-12,20-21H,6-10,19H2,1-5H3
InChIKeyGKWSHPBNKQTHQN-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.39
Rot. Bonds8

About 2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol

2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol (PubChem CID 91826049) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol
PubChem CID91826049
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol
SMILESCOc1c(N)c(O)c(C)c(CCC(C)CCCC(C)C)c1O
InChIInChI=1S/C18H31NO3/c1-11(2)7-6-8-12(3)9-10-14-13(4)16(20)15(19)18(22-5)17(14)21/h11-12,20-21H,6-10,19H2,1-5H3
InChIKeyGKWSHPBNKQTHQN-UHFFFAOYSA-N
XLogP4.39
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol?
The IUPAC name of 2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol (CID 91826049) is 2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol.
What is the SMILES notation for 2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol?
The canonical SMILES for 2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol is COc1c(N)c(O)c(C)c(CCC(C)CCCC(C)C)c1O.
What is the InChIKey of 2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol?
The InChIKey is GKWSHPBNKQTHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-11(2)7-6-8-12(3)9-10-14-13(4)16(20)15(19)18(22-5)17(14)21/h11-12,20-21H,6-10,19H2,1-5H3.
What are the key properties of 2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol?
2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol has a molecular weight of 309.45 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol is sourced from PubChem (CID 91826049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).