5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline

C16H19BrN2 — CID 79712794

IUPAC5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline
SMILESCCc1ccc(N(C)Cc2ccc(Br)cc2N)cc1
InChIInChI=1S/C16H19BrN2/c1-3-12-4-8-15(9-5-12)19(2)11-13-6-7-14(17)10-16(13)18/h4-10H,3,11,18H2,1-2H3
InChIKeyXBBBBOOQXXTHAS-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.23
Rot. Bonds4

About 5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline

5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline (PubChem CID 79712794) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline
PubChem CID79712794
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline
SMILESCCc1ccc(N(C)Cc2ccc(Br)cc2N)cc1
InChIInChI=1S/C16H19BrN2/c1-3-12-4-8-15(9-5-12)19(2)11-13-6-7-14(17)10-16(13)18/h4-10H,3,11,18H2,1-2H3
InChIKeyXBBBBOOQXXTHAS-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-4-bromophenyl)methyl-methylamino]phenol
CID 107733874
3-chloro-4-[(4-ethyl-N-methylanilino)methyl]aniline
CID 62002562
4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol
CID 82978315
5-[(4-ethyl-N-methylanilino)methyl]-2-methylaniline
CID 62003419
2-(aminomethyl)-5-bromo-N-(4-ethylphenyl)-N-methylaniline
CID 55221393
2-[(2-amino-4-bromophenyl)methyl-methylamino]ethanol
CID 114380401
5-bromo-2-[[methyl(2-methylpropyl)amino]methyl]aniline
CID 79712299
1-N-[(4-ethylphenyl)methyl]-1-N,4-dimethylbenzene-1,3-diamine
CID 55130362
2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide
CID 63293153
2-[(4-ethyl-N-methylanilino)methyl]-4-methylphenol
CID 82978731
1-[2-amino-5-[(4-ethylphenyl)methyl-methylamino]phenyl]ethanone
CID 104612404
N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4-ethyl-N-methylaniline
CID 106785439

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline?
The IUPAC name of 5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline (CID 79712794) is 5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline is CCc1ccc(N(C)Cc2ccc(Br)cc2N)cc1.
What is the InChIKey of 5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline?
The InChIKey is XBBBBOOQXXTHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-3-12-4-8-15(9-5-12)19(2)11-13-6-7-14(17)10-16(13)18/h4-10H,3,11,18H2,1-2H3.
What are the key properties of 5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline?
5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline has a molecular weight of 319.25 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline is sourced from PubChem (CID 79712794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).