3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine

C16H17N3 — CID 117040909

IUPAC3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine
SMILESCc1[nH]c2ccccc2c1N(C)c1cccc(N)c1
InChIInChI=1S/C16H17N3/c1-11-16(14-8-3-4-9-15(14)18-11)19(2)13-7-5-6-12(17)10-13/h3-10,18H,17H2,1-2H3
InChIKeyXUEJXCHUZDUEFP-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.83
Rot. Bonds2

About 3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine

3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine (PubChem CID 117040909) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine
PubChem CID117040909
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine
SMILESCc1[nH]c2ccccc2c1N(C)c1cccc(N)c1
InChIInChI=1S/C16H17N3/c1-11-16(14-8-3-4-9-15(14)18-11)19(2)13-7-5-6-12(17)10-13/h3-10,18H,17H2,1-2H3
InChIKeyXUEJXCHUZDUEFP-UHFFFAOYSA-N
XLogP3.83
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine (CID 117040909) is 3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine is Cc1[nH]c2ccccc2c1N(C)c1cccc(N)c1.
What is the InChIKey of 3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine?
The InChIKey is XUEJXCHUZDUEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-11-16(14-8-3-4-9-15(14)18-11)19(2)13-7-5-6-12(17)10-13/h3-10,18H,17H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine?
3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine has a molecular weight of 251.33 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 117040909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).