2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine

C14H23BrN2O — CID 107573287

IUPAC2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine
SMILESCCC(CN)(COC)Nc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H23BrN2O/c1-5-14(8-16,9-18-4)17-12-6-10(2)13(15)11(3)7-12/h6-7,17H,5,8-9,16H2,1-4H3
InChIKeyWTNFSFUCNOZUNF-UHFFFAOYSA-N
MW315.26 g/mol
LogP3.23
Rot. Bonds6

About 2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine

2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine (PubChem CID 107573287) has the molecular formula C14H23BrN2O and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine
PubChem CID107573287
Molecular FormulaC14H23BrN2O
Molecular Weight315.26 g/mol
Exact Mass314.10
IUPAC Name2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine
SMILESCCC(CN)(COC)Nc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H23BrN2O/c1-5-14(8-16,9-18-4)17-12-6-10(2)13(15)11(3)7-12/h6-7,17H,5,8-9,16H2,1-4H3
InChIKeyWTNFSFUCNOZUNF-UHFFFAOYSA-N
XLogP3.23
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine (CID 107573287) is 2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine is CCC(CN)(COC)Nc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine?
The InChIKey is WTNFSFUCNOZUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-5-14(8-16,9-18-4)17-12-6-10(2)13(15)11(3)7-12/h6-7,17H,5,8-9,16H2,1-4H3.
What are the key properties of 2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine?
2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine has a molecular weight of 315.26 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-3,5-dimethylphenyl)-2-(methoxymethyl)butane-1,2-diamine is sourced from PubChem (CID 107573287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).