2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine

C12H18BrClN2O — CID 107619605

IUPAC2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine
SMILESCOCC(C)C(CN)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H18BrClN2O/c1-8(7-17-2)12(6-15)16-9-3-4-10(13)11(14)5-9/h3-5,8,12,16H,6-7,15H2,1-2H3
InChIKeyJKQQLHUUYQXUCU-UHFFFAOYSA-N
MW321.65 g/mol
LogP3.12
Rot. Bonds6

About 2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine

2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine (PubChem CID 107619605) has the molecular formula C12H18BrClN2O and a molecular weight of 321.65 g/mol. Its IUPAC name is 2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine
PubChem CID107619605
Molecular FormulaC12H18BrClN2O
Molecular Weight321.65 g/mol
Exact Mass320.03
IUPAC Name2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine
SMILESCOCC(C)C(CN)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H18BrClN2O/c1-8(7-17-2)12(6-15)16-9-3-4-10(13)11(14)5-9/h3-5,8,12,16H,6-7,15H2,1-2H3
InChIKeyJKQQLHUUYQXUCU-UHFFFAOYSA-N
XLogP3.12
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-chloro-N-(1-methoxybutan-2-yl)aniline
CID 107619352
methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116501974
4-bromo-3-chloro-N-(2-methoxyethyl)aniline
CID 107619929
2-N-(4-bromo-3-chlorophenyl)heptane-1,2-diamine
CID 107619613
4-amino-3-(4-bromo-3-chloroanilino)-N,N-diethylbutanamide
CID 107619662
N-(4-bromo-3-chlorophenyl)-1-(3-ethoxyphenyl)ethane-1,2-diamine
CID 107619711
[1-(4-bromo-3-chlorophenyl)-2-methoxyethyl]hydrazine
CID 105321658
4-bromo-3-chloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 107618729
N-(4-bromo-3-chlorophenyl)-1-(4,5-dibromothiophen-2-yl)ethane-1,2-diamine
CID 107619632
4-bromo-3-chloro-N-(2-methylpropyl)aniline
CID 83326794
2-[1-(4-bromo-3-chloroanilino)ethyl]-5-methoxyphenol
CID 107619385
N-(4-bromo-3-chlorophenyl)-1-(5-ethylthiophen-2-yl)ethane-1,2-diamine
CID 107619443

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine (CID 107619605) is 2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine is COCC(C)C(CN)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine?
The InChIKey is JKQQLHUUYQXUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2O/c1-8(7-17-2)12(6-15)16-9-3-4-10(13)11(14)5-9/h3-5,8,12,16H,6-7,15H2,1-2H3.
What are the key properties of 2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine?
2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine has a molecular weight of 321.65 g/mol, XLogP of 3.12, 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-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine is sourced from PubChem (CID 107619605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).