benzene-1,2-diol;1-phenylethanamine

C14H17NO2 — CID 174442381

IUPACbenzene-1,2-diol;1-phenylethanamine
SMILESCC(N)c1ccccc1.Oc1ccccc1O
InChIInChI=1S/C8H11N.C6H6O2/c1-7(9)8-5-3-2-4-6-8;7-5-3-1-2-4-6(5)8/h2-7H,9H2,1H3;1-4,7-8H
InChIKeyIYECDRFUGAIURG-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.80
Rot. Bonds1

About benzene-1,2-diol;1-phenylethanamine

benzene-1,2-diol;1-phenylethanamine (PubChem CID 174442381) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is benzene-1,2-diol;1-phenylethanamine.

Molecular Properties

Compound Namebenzene-1,2-diol;1-phenylethanamine
PubChem CID174442381
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namebenzene-1,2-diol;1-phenylethanamine
SMILESCC(N)c1ccccc1.Oc1ccccc1O
InChIInChI=1S/C8H11N.C6H6O2/c1-7(9)8-5-3-2-4-6-8;7-5-3-1-2-4-6(5)8/h2-7H,9H2,1H3;1-4,7-8H
InChIKeyIYECDRFUGAIURG-UHFFFAOYSA-N
XLogP2.80
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.80
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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Related Compounds

ethane;(1R)-1-phenylethanamine
CID 142977390
methanol;molecular fluorine;1-phenylethanamine;hydrate
CID 144635435
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
1-phenylethanamine;toluene
CID 143029898
ethane;formamide;1-phenylethanamine
CID 154651145
(2R)-2-(4-hydroxyphenyl)propanoic acid;(1S)-1-phenylethanamine
CID 162087543
CID 68539443
CID 68539443
(1S)-1-(4-phenylphenyl)ethanamine;hydrochloride
CID 54594942
5-(1-aminoethyl)benzene-1,2,3-triol
CID 55295720
4-[(1R)-1-aminoethyl]phenol;hydrochloride
CID 127264624
benzene-1,2-diol;propan-2-ol
CID 144664669
benzene-1,2-diol;methanamine
CID 159187656

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;1-phenylethanamine?
The IUPAC name of benzene-1,2-diol;1-phenylethanamine (CID 174442381) is benzene-1,2-diol;1-phenylethanamine.
What is the SMILES notation for benzene-1,2-diol;1-phenylethanamine?
The canonical SMILES for benzene-1,2-diol;1-phenylethanamine is CC(N)c1ccccc1.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;1-phenylethanamine?
The InChIKey is IYECDRFUGAIURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C6H6O2/c1-7(9)8-5-3-2-4-6-8;7-5-3-1-2-4-6(5)8/h2-7H,9H2,1H3;1-4,7-8H.
What are the key properties of benzene-1,2-diol;1-phenylethanamine?
benzene-1,2-diol;1-phenylethanamine has a molecular weight of 231.30 g/mol, XLogP of 2.80, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;1-phenylethanamine is sourced from PubChem (CID 174442381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).