1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine

C16H19BrN2 — CID 105404647

IUPAC1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)c2ccccc2)cc1Br
InChIInChI=1S/C16H19BrN2/c1-12-8-9-13(10-15(12)17)16(11-18)19(2)14-6-4-3-5-7-14/h3-10,16H,11,18H2,1-2H3
InChIKeyYWHIPQCJLGXIMR-UHFFFAOYSA-N
MW319.25 g/mol
LogP3.89
Rot. Bonds4

About 1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine

1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine (PubChem CID 105404647) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine
PubChem CID105404647
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)c2ccccc2)cc1Br
InChIInChI=1S/C16H19BrN2/c1-12-8-9-13(10-15(12)17)16(11-18)19(2)14-6-4-3-5-7-14/h3-10,16H,11,18H2,1-2H3
InChIKeyYWHIPQCJLGXIMR-UHFFFAOYSA-N
XLogP3.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluoro-3-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine
CID 62121476
1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 105404907
1-[4-(dimethylamino)phenyl]-N-methyl-N-phenylethane-1,2-diamine
CID 16793153
1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 105404788
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-phenylethane-1,2-diamine
CID 43327451
1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine
CID 105404728
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 105405164
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 105404697
N-methyl-N-phenyl-1-quinolin-6-ylethane-1,2-diamine
CID 63967659
1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 105404971
1-(5-bromofuran-2-yl)-N-methyl-N-phenylethane-1,2-diamine
CID 16781258
1-(4-fluoro-3-methylphenyl)-N-methyl-N-(3-methylphenyl)ethane-1,2-diamine
CID 62122195

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine (CID 105404647) is 1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine is Cc1ccc(C(CN)N(C)c2ccccc2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine?
The InChIKey is YWHIPQCJLGXIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-12-8-9-13(10-15(12)17)16(11-18)19(2)14-6-4-3-5-7-14/h3-10,16H,11,18H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine?
1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine has a molecular weight of 319.25 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine is sourced from PubChem (CID 105404647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).