1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine

C16H28BrN3 — CID 66473046

IUPAC1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)C(CN)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H28BrN3/c1-5-8-20(10-9-19(3)4)16(12-18)14-6-7-15(17)13(2)11-14/h6-7,11,16H,5,8-10,12,18H2,1-4H3
InChIKeyQGSYHPAEFYJAJY-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.03
Rot. Bonds8

About 1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine

1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine (PubChem CID 66473046) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine
PubChem CID66473046
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC Name1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)C(CN)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H28BrN3/c1-5-8-20(10-9-19(3)4)16(12-18)14-6-7-15(17)13(2)11-14/h6-7,11,16H,5,8-10,12,18H2,1-4H3
InChIKeyQGSYHPAEFYJAJY-UHFFFAOYSA-N
XLogP3.03
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine
CID 106528613
1-(4-bromo-5-methylthiophen-2-yl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine
CID 102838940
1-(4-bromo-3-methylphenyl)-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine
CID 66474428
1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
CID 66475033
1-(3,4-dimethylphenyl)-N,N-diethylethane-1,2-diamine
CID 43753439
1-(4-ethylphenyl)-N,N-dipropylethane-1,2-diamine
CID 16642716
1-(3-chloro-4-fluorophenyl)-N,N-dipropylethane-1,2-diamine
CID 81145990
1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine
CID 105404728
N-ethyl-1-(4-methylphenyl)-N-propylethane-1,2-diamine
CID 43268554
1-(4-propan-2-yloxyphenyl)-N,N-dipropylethane-1,2-diamine
CID 16642868
2-bromo-2-(4-bromo-3-methylphenyl)-N,N-dimethylethanamine
CID 90679723
1-(3-chloro-4-methoxyphenyl)-N,N-dipropylethane-1,2-diamine
CID 65021962

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine (CID 66473046) is 1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine is CCCN(CCN(C)C)C(CN)c1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine?
The InChIKey is QGSYHPAEFYJAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-5-8-20(10-9-19(3)4)16(12-18)14-6-7-15(17)13(2)11-14/h6-7,11,16H,5,8-10,12,18H2,1-4H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine?
1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine has a molecular weight of 342.33 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine is sourced from PubChem (CID 66473046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).