2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine

C14H18N4O — CID 168866150

IUPAC2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)c(Oc2c(N)ccc(C)c2N)c1N
InChIInChI=1S/C14H18N4O/c1-7-3-5-9(15)13(11(7)17)19-14-10(16)6-4-8(2)12(14)18/h3-6H,15-18H2,1-2H3
InChIKeyDCBZQMMQPQMSIB-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.42
Rot. Bonds2

About 2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine

2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine (PubChem CID 168866150) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine
PubChem CID168866150
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)c(Oc2c(N)ccc(C)c2N)c1N
InChIInChI=1S/C14H18N4O/c1-7-3-5-9(15)13(11(7)17)19-14-10(16)6-4-8(2)12(14)18/h3-6H,15-18H2,1-2H3
InChIKeyDCBZQMMQPQMSIB-UHFFFAOYSA-N
XLogP2.42
TPSA113.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3,6-trimethylaniline
CID 11958947
3-bromo-2-methoxy-6-methylaniline
CID 84723819
3-bromo-2-methoxy-4-methylaniline
CID 82613869
3,6-dimethylbenzene-1,2-diamine;2,4,6-trimethylbenzene-1,3-diamine
CID 161457493
5-chloro-2-methylnaphthalene-1,8-diamine
CID 58461687
2,6-diamino-3-methylbenzonitrile
CID 19079945
(2,6-diamino-3-methylphenyl)methanethiol
CID 141106161
2-fluoro-3,6-dimethylaniline
CID 67968158
4,8-dimethylnaphthalene-1,5-diamine;ethane
CID 143882753
benzene-1,4-dicarboxamide;2,4-dimethylbenzene-1,3-diamine
CID 70386700
6-amino-2-methoxy-3-methylbenzenethiol
CID 20566093
3-methylbenzene-1,2-diamine
CID 162019775

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine?
The IUPAC name of 2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine (CID 168866150) is 2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine is Cc1ccc(N)c(Oc2c(N)ccc(C)c2N)c1N.
What is the InChIKey of 2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine?
The InChIKey is DCBZQMMQPQMSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-7-3-5-9(15)13(11(7)17)19-14-10(16)6-4-8(2)12(14)18/h3-6H,15-18H2,1-2H3.
What are the key properties of 2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine?
2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine has a molecular weight of 258.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diamino-3-methylphenoxy)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 168866150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).