4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline

C16H19BrN2 — CID 115297680

IUPAC4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline
SMILESCc1cc(C)cc(N(C)Cc2cc(N)ccc2Br)c1
InChIInChI=1S/C16H19BrN2/c1-11-6-12(2)8-15(7-11)19(3)10-13-9-14(18)4-5-16(13)17/h4-9H,10,18H2,1-3H3
InChIKeyAKVNZVITKTVMMG-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.28
Rot. Bonds3

About 4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline

4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline (PubChem CID 115297680) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline
PubChem CID115297680
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline
SMILESCc1cc(C)cc(N(C)Cc2cc(N)ccc2Br)c1
InChIInChI=1S/C16H19BrN2/c1-11-6-12(2)8-15(7-11)19(3)10-13-9-14(18)4-5-16(13)17/h4-9H,10,18H2,1-3H3
InChIKeyAKVNZVITKTVMMG-UHFFFAOYSA-N
XLogP4.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline?
The IUPAC name of 4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline (CID 115297680) is 4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline.
What is the SMILES notation for 4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline?
The canonical SMILES for 4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline is Cc1cc(C)cc(N(C)Cc2cc(N)ccc2Br)c1.
What is the InChIKey of 4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline?
The InChIKey is AKVNZVITKTVMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-11-6-12(2)8-15(7-11)19(3)10-13-9-14(18)4-5-16(13)17/h4-9H,10,18H2,1-3H3.
What are the key properties of 4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline?
4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline has a molecular weight of 319.25 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline is sourced from PubChem (CID 115297680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).