4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline

C16H19BrN2 — CID 115297546

IUPAC4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
SMILESCc1ccc(CN(C)Cc2cc(N)ccc2Br)cc1
InChIInChI=1S/C16H19BrN2/c1-12-3-5-13(6-4-12)10-19(2)11-14-9-15(18)7-8-16(14)17/h3-9H,10-11,18H2,1-2H3
InChIKeyBTYHELMPRSZENW-UHFFFAOYSA-N
MW319.25 g/mol
LogP3.97
Rot. Bonds4

About 4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline

4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline (PubChem CID 115297546) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
PubChem CID115297546
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
SMILESCc1ccc(CN(C)Cc2cc(N)ccc2Br)cc1
InChIInChI=1S/C16H19BrN2/c1-12-3-5-13(6-4-12)10-19(2)11-14-9-15(18)7-8-16(14)17/h3-9H,10-11,18H2,1-2H3
InChIKeyBTYHELMPRSZENW-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
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

N-[(2-bromophenyl)methyl]-N-methyl-1-(4-methylphenyl)methanamine
CID 55027528
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline
CID 61481760
3-[[benzyl(methyl)amino]methyl]-4-methylaniline
CID 82129969
4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline
CID 115297680
1-[3-bromo-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]-N-methylmethanamine
CID 102769304
4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline
CID 115297795
3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 43349678
2-methyl-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 43509157
4-amino-2-bromo-N-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 43256596
4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43458293
4-bromo-3-[2-(dimethylamino)ethyl]aniline
CID 70451093
N-(bromomethyl)-N-methyl-1-(4-methylphenyl)methanamine
CID 115261992

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline?
The IUPAC name of 4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline (CID 115297546) is 4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline.
What is the SMILES notation for 4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline?
The canonical SMILES for 4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline is Cc1ccc(CN(C)Cc2cc(N)ccc2Br)cc1.
What is the InChIKey of 4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline?
The InChIKey is BTYHELMPRSZENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-12-3-5-13(6-4-12)10-19(2)11-14-9-15(18)7-8-16(14)17/h3-9H,10-11,18H2,1-2H3.
What are the key properties of 4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline?
4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline has a molecular weight of 319.25 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline is sourced from PubChem (CID 115297546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).