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

C16H19BrN2 — CID 60797264

IUPAC3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline
SMILESCCN(Cc1ccc(N)cc1Br)c1ccccc1C
InChIInChI=1S/C16H19BrN2/c1-3-19(16-7-5-4-6-12(16)2)11-13-8-9-14(18)10-15(13)17/h4-10H,3,11,18H2,1-2H3
InChIKeyJHWBWCKVHJTQHK-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.37
Rot. Bonds4

About 3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline

3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline (PubChem CID 60797264) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline
PubChem CID60797264
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline
SMILESCCN(Cc1ccc(N)cc1Br)c1ccccc1C
InChIInChI=1S/C16H19BrN2/c1-3-19(16-7-5-4-6-12(16)2)11-13-8-9-14(18)10-15(13)17/h4-10H,3,11,18H2,1-2H3
InChIKeyJHWBWCKVHJTQHK-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(N-ethyl-2-methylanilino)methyl]-5-fluoroaniline
CID 64769965
3-bromo-4-(diethylaminomethyl)aniline
CID 60795845
2-chloro-1-N-ethyl-1-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 43587745
N-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-ethyl-2-methylaniline
CID 63289026
3-N-benzyl-3-N-ethyl-4-methylbenzene-1,3-diamine
CID 62589958
2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline
CID 62183217
N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991581
2-[(N-ethyl-2-methylanilino)methyl]-4-fluorophenol
CID 107701862
3-bromo-4-[(N,3-dimethylanilino)methyl]aniline
CID 62003155
4-(aminomethyl)-2-bromo-N-ethyl-N-[(2-methylphenyl)methyl]aniline
CID 82793403
4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 60792626
4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline
CID 64768076

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline?
The IUPAC name of 3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline (CID 60797264) is 3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline is CCN(Cc1ccc(N)cc1Br)c1ccccc1C.
What is the InChIKey of 3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline?
The InChIKey is JHWBWCKVHJTQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-3-19(16-7-5-4-6-12(16)2)11-13-8-9-14(18)10-15(13)17/h4-10H,3,11,18H2,1-2H3.
What are the key properties of 3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline?
3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline has a molecular weight of 319.25 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(N-ethyl-2-methylanilino)methyl]aniline is sourced from PubChem (CID 60797264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).