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

C16H18ClNO2 — CID 107710455

IUPAC2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol
SMILESCC(NC(C)c1c(O)cccc1O)c1cccc(Cl)c1
InChIInChI=1S/C16H18ClNO2/c1-10(12-5-3-6-13(17)9-12)18-11(2)16-14(19)7-4-8-15(16)20/h3-11,18-20H,1-2H3
InChIKeyXIJCNYZMRAXPNY-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.16
Rot. Bonds4

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

2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol (PubChem CID 107710455) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol
PubChem CID107710455
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol
SMILESCC(NC(C)c1c(O)cccc1O)c1cccc(Cl)c1
InChIInChI=1S/C16H18ClNO2/c1-10(12-5-3-6-13(17)9-12)18-11(2)16-14(19)7-4-8-15(16)20/h3-11,18-20H,1-2H3
InChIKeyXIJCNYZMRAXPNY-UHFFFAOYSA-N
XLogP4.16
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.16
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

1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81366687
1-(3-chlorophenyl)-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]ethanamine
CID 43767416
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]propan-1-amine
CID 43103044
N-[1-(3-chlorophenyl)ethyl]-1,1-difluoropropan-2-amine
CID 102867952
(1R)-N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(3-chlorophenyl)ethanamine
CID 83069629
(1S)-1-(3-chlorophenyl)-N-[1-(2-methylphenyl)ethyl]ethanamine
CID 81366290
2-chloro-5-[1-[1-(3-chlorophenyl)ethylamino]ethyl]aniline
CID 72566162
(2S)-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]butan-1-ol
CID 28724284
(1R)-1-(3-chlorophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine
CID 81365988
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-phenylpropan-1-amine
CID 81366125
N-[1-(3-chlorophenyl)ethyl]-2-methylpentan-3-amine
CID 43767396

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol (CID 107710455) is 2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol is CC(NC(C)c1c(O)cccc1O)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol?
The InChIKey is XIJCNYZMRAXPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-10(12-5-3-6-13(17)9-12)18-11(2)16-14(19)7-4-8-15(16)20/h3-11,18-20H,1-2H3.
What are the key properties of 2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol?
2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol has a molecular weight of 291.78 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).