3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline

C16H19BrN2 — CID 43349678

IUPAC3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
SMILESCc1ccc(CN(C)Cc2c(N)cccc2Br)cc1
InChIInChI=1S/C16H19BrN2/c1-12-6-8-13(9-7-12)10-19(2)11-14-15(17)4-3-5-16(14)18/h3-9H,10-11,18H2,1-2H3
InChIKeyUWXIDURYLKGKQN-UHFFFAOYSA-N
MW319.25 g/mol
LogP3.97
Rot. Bonds4

About 3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline

3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline (PubChem CID 43349678) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
PubChem CID43349678
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
SMILESCc1ccc(CN(C)Cc2c(N)cccc2Br)cc1
InChIInChI=1S/C16H19BrN2/c1-12-6-8-13(9-7-12)10-19(2)11-14-15(17)4-3-5-16(14)18/h3-9H,10-11,18H2,1-2H3
InChIKeyUWXIDURYLKGKQN-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

3-bromo-2-[[furan-2-ylmethyl(methyl)amino]methyl]aniline
CID 43526581
2-methyl-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 43509157
2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline
CID 63745066
N-[(2-bromophenyl)methyl]-N-methyl-1-(4-methylphenyl)methanamine
CID 55027528
3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
CID 43349648
4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 115297546
2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline
CID 43168955
3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059371
3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
CID 43272505
1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 54994947
2-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 43587163
2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline
CID 63331058

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline?
The IUPAC name of 3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline (CID 43349678) is 3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline.
What is the SMILES notation for 3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline?
The canonical SMILES for 3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline is Cc1ccc(CN(C)Cc2c(N)cccc2Br)cc1.
What is the InChIKey of 3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline?
The InChIKey is UWXIDURYLKGKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-12-6-8-13(9-7-12)10-19(2)11-14-15(17)4-3-5-16(14)18/h3-9H,10-11,18H2,1-2H3.
What are the key properties of 3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline?
3-bromo-2-[[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 3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline is sourced from PubChem (CID 43349678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).