3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline

C16H19BrN2 — CID 107630152

IUPAC3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C16H19BrN2/c1-12-15(17)5-4-6-16(12)18-11-13-7-9-14(10-8-13)19(2)3/h4-10,18H,11H2,1-3H3
InChIKeyRAJQNFJBHXHRIJ-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.44
Rot. Bonds4

About 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline

3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline (PubChem CID 107630152) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
PubChem CID107630152
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C16H19BrN2/c1-12-15(17)5-4-6-16(12)18-11-13-7-9-14(10-8-13)19(2)3/h4-10,18H,11H2,1-3H3
InChIKeyRAJQNFJBHXHRIJ-UHFFFAOYSA-N
XLogP4.44
TPSA15.27 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 ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-methyl-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 107633546
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-methylaniline
CID 107629796
3-bromo-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
CID 107630050
3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
4-[(3-bromo-2-methylanilino)methyl]-2,6-dimethylphenol
CID 107629630
N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonylaniline
CID 43232226
3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline
CID 103818313
6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpyridin-3-amine
CID 104600047
3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline
CID 107630089
3-bromo-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 107634111
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline
CID 104857012
N-[[4-(dimethylamino)phenyl]methyl]-2-propylaniline
CID 43687256

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline?
The IUPAC name of 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline (CID 107630152) is 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline.
What is the SMILES notation for 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline?
The canonical SMILES for 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline is Cc1c(Br)cccc1NCc1ccc(N(C)C)cc1.
What is the InChIKey of 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline?
The InChIKey is RAJQNFJBHXHRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-12-15(17)5-4-6-16(12)18-11-13-7-9-14(10-8-13)19(2)3/h4-10,18H,11H2,1-3H3.
What are the key properties of 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline?
3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline has a molecular weight of 319.25 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 107630152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).