4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol

C16H19ClN2O2 — CID 60935121

IUPAC4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol
SMILESCC(Nc1ccc(N(C)C)c(Cl)c1)c1ccc(O)cc1O
InChIInChI=1S/C16H19ClN2O2/c1-10(13-6-5-12(20)9-16(13)21)18-11-4-7-15(19(2)3)14(17)8-11/h4-10,18,20-21H,1-3H3
InChIKeyQNWVFRVGCWHFQI-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.99
Rot. Bonds4

About 4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol

4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol (PubChem CID 60935121) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol
PubChem CID60935121
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol
SMILESCC(Nc1ccc(N(C)C)c(Cl)c1)c1ccc(O)cc1O
InChIInChI=1S/C16H19ClN2O2/c1-10(13-6-5-12(20)9-16(13)21)18-11-4-7-15(19(2)3)14(17)8-11/h4-10,18,20-21H,1-3H3
InChIKeyQNWVFRVGCWHFQI-UHFFFAOYSA-N
XLogP3.99
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107572336
2-chloro-4-N-[1-(2,5-dichlorophenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63450910
2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63451348
4-(1-anilinoethyl)benzene-1,3-diol
CID 43189993
2-chloro-1-N,1-N-dimethyl-4-N-(1-thiophen-3-ylethyl)benzene-1,4-diamine
CID 55032721
4-[1-(3,4-dichloroanilino)ethyl]-3-fluorophenol
CID 107714548
3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol
CID 65338206
2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63450867
2-[1-(4-chloroanilino)ethyl]benzene-1,4-diol
CID 43194306
2-chloro-1-N,1-N-dimethyl-4-N-(4-methylpentan-2-yl)benzene-1,4-diamine
CID 63450957
2-[1-(4-bromo-3-chloroanilino)ethyl]-5-methoxyphenol
CID 107619385
2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol
CID 107679453

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol (CID 60935121) is 4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol is CC(Nc1ccc(N(C)C)c(Cl)c1)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol?
The InChIKey is QNWVFRVGCWHFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-10(13-6-5-12(20)9-16(13)21)18-11-4-7-15(19(2)3)14(17)8-11/h4-10,18,20-21H,1-3H3.
What are the key properties of 4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol?
4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol has a molecular weight of 306.79 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 60935121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).