N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine

C13H21ClN2O — CID 115195272

IUPACN'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine
SMILESCOc1c(C)c(C)c(Cl)c(C)c1N(C)CCN
InChIInChI=1S/C13H21ClN2O/c1-8-9(2)13(17-5)12(10(3)11(8)14)16(4)7-6-15/h6-7,15H2,1-5H3
InChIKeyPBRXPIRGAIXFSV-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.67
Rot. Bonds4

About N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine

N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine (PubChem CID 115195272) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine
PubChem CID115195272
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC NameN'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine
SMILESCOc1c(C)c(C)c(Cl)c(C)c1N(C)CCN
InChIInChI=1S/C13H21ClN2O/c1-8-9(2)13(17-5)12(10(3)11(8)14)16(4)7-6-15/h6-7,15H2,1-5H3
InChIKeyPBRXPIRGAIXFSV-UHFFFAOYSA-N
XLogP2.67
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine (CID 115195272) is N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine is COc1c(C)c(C)c(Cl)c(C)c1N(C)CCN.
What is the InChIKey of N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine?
The InChIKey is PBRXPIRGAIXFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-8-9(2)13(17-5)12(10(3)11(8)14)16(4)7-6-15/h6-7,15H2,1-5H3.
What are the key properties of N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine?
N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 115195272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).