3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol

C14H16ClN3O — CID 86651169

IUPAC3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol
SMILESCc1cc(Nc2cc(C)c(O)c(Cl)c2N)ccc1N
InChIInChI=1S/C14H16ClN3O/c1-7-5-9(3-4-10(7)16)18-11-6-8(2)14(19)12(15)13(11)17/h3-6,18-19H,16-17H2,1-2H3
InChIKeyGAKDEMQUIOZUKG-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.57
Rot. Bonds2

About 3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol

3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol (PubChem CID 86651169) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is 3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol.

Molecular Properties

Compound Name3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol
PubChem CID86651169
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol
SMILESCc1cc(Nc2cc(C)c(O)c(Cl)c2N)ccc1N
InChIInChI=1S/C14H16ClN3O/c1-7-5-9(3-4-10(7)16)18-11-6-8(2)14(19)12(15)13(11)17/h3-6,18-19H,16-17H2,1-2H3
InChIKeyGAKDEMQUIOZUKG-UHFFFAOYSA-N
XLogP3.57
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-chloro-4-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43436245
3-amino-4-bromo-2-chloro-6-methylphenol
CID 126970522
2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
CID 62816588
4-N-(2-bromophenyl)-2-methylbenzene-1,4-diamine
CID 43436298
4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine
CID 107634431
4-chloro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 113315750
4-N-(3-chloro-4-methylphenyl)pyridine-3,4-diamine
CID 29066314
2-methyl-4-N-(2-phenylphenyl)benzene-1,4-diamine
CID 43436248
4-N-(4-tert-butylphenyl)-2-methylbenzene-1,4-diamine
CID 43436257
1-N-(4-chloro-3-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590102
1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine
CID 29066317
methyl 2-amino-3-chloro-4-hydroxy-5-methylbenzoate
CID 174640737

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol?
The IUPAC name of 3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol (CID 86651169) is 3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol.
What is the SMILES notation for 3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol?
The canonical SMILES for 3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol is Cc1cc(Nc2cc(C)c(O)c(Cl)c2N)ccc1N.
What is the InChIKey of 3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol?
The InChIKey is GAKDEMQUIOZUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-7-5-9(3-4-10(7)16)18-11-6-8(2)14(19)12(15)13(11)17/h3-6,18-19H,16-17H2,1-2H3.
What are the key properties of 3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol?
3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol has a molecular weight of 277.76 g/mol, XLogP of 3.57, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol is sourced from PubChem (CID 86651169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).