4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol

C17H21NO2 — CID 62314440

IUPAC4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol
SMILESCc1cccc(CCNC(C)c2ccc(O)cc2O)c1
InChIInChI=1S/C17H21NO2/c1-12-4-3-5-14(10-12)8-9-18-13(2)16-7-6-15(19)11-17(16)20/h3-7,10-11,13,18-20H,8-9H2,1-2H3
InChIKeyJQIWLXJQNXXKDB-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.30
Rot. Bonds5

About 4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol

4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol (PubChem CID 62314440) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol
PubChem CID62314440
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol
SMILESCc1cccc(CCNC(C)c2ccc(O)cc2O)c1
InChIInChI=1S/C17H21NO2/c1-12-4-3-5-14(10-12)8-9-18-13(2)16-7-6-15(19)11-17(16)20/h3-7,10-11,13,18-20H,8-9H2,1-2H3
InChIKeyJQIWLXJQNXXKDB-UHFFFAOYSA-N
XLogP3.30
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-[1-[2-(3-methylphenyl)ethylamino]ethyl]phenol
CID 62314441
5-fluoro-2-[1-[2-(3-methylphenyl)ethylamino]ethyl]phenol
CID 63068009
1-(2,5-dimethylfuran-3-yl)-N-[2-(3-methylphenyl)ethyl]ethanamine
CID 62314080
4-[1-(2-hydroxyethylamino)ethyl]benzene-1,3-diol
CID 43151178
N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 62315169
1-(2-methoxyphenyl)-N-[2-(3-methylphenyl)ethyl]ethanamine
CID 62315352
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
1-(2-ethoxyphenyl)-N-[2-(3-methylphenyl)ethyl]ethanamine
CID 62315350
2-[1-(2-phenylethylamino)ethyl]phenol
CID 43194097
3-methyl-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 62312988
2-[1-[2-(3-methylphenyl)ethylamino]propyl]phenol
CID 62315349
4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol (CID 62314440) is 4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol is Cc1cccc(CCNC(C)c2ccc(O)cc2O)c1.
What is the InChIKey of 4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol?
The InChIKey is JQIWLXJQNXXKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12-4-3-5-14(10-12)8-9-18-13(2)16-7-6-15(19)11-17(16)20/h3-7,10-11,13,18-20H,8-9H2,1-2H3.
What are the key properties of 4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol?
4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol has a molecular weight of 271.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3-methylphenyl)ethylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 62314440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).