N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline

C17H21BrN2 — CID 102770113

IUPACN-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline
SMILESCNCc1ccc(CN(C)c2ccc(C)cc2)c(Br)c1
InChIInChI=1S/C17H21BrN2/c1-13-4-8-16(9-5-13)20(3)12-15-7-6-14(11-19-2)10-17(15)18/h4-10,19H,11-12H2,1-3H3
InChIKeyDKKPHZYQCRBHQB-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.11
Rot. Bonds5

About N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline

N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline (PubChem CID 102770113) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline
PubChem CID102770113
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC NameN-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline
SMILESCNCc1ccc(CN(C)c2ccc(C)cc2)c(Br)c1
InChIInChI=1S/C17H21BrN2/c1-13-4-8-16(9-5-13)20(3)12-15-7-6-14(11-19-2)10-17(15)18/h4-10,19H,11-12H2,1-3H3
InChIKeyDKKPHZYQCRBHQB-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,3-dimethylaniline
CID 102770280
1-[3-bromo-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]-N-methylmethanamine
CID 102769304
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 102770674
1-[3-bromo-4-[[methyl-[(6-methyl-2-pyridinyl)methyl]amino]methyl]phenyl]-N-methylmethanamine
CID 102771609
N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102997500
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline
CID 102770073
1-[3-bromo-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-N-methylmethanamine
CID 102769753
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-prop-2-enylpropan-1-amine
CID 102771722
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 102769896
4-bromo-2-[(N,4-dimethylanilino)methyl]phenol
CID 82979138
1-[3-bromo-4-(imidazol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 102772106
N-ethyl-N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-4-methylaniline
CID 107454589

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline?
The IUPAC name of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline (CID 102770113) is N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline.
What is the SMILES notation for N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline?
The canonical SMILES for N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline is CNCc1ccc(CN(C)c2ccc(C)cc2)c(Br)c1.
What is the InChIKey of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline?
The InChIKey is DKKPHZYQCRBHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-13-4-8-16(9-5-13)20(3)12-15-7-6-14(11-19-2)10-17(15)18/h4-10,19H,11-12H2,1-3H3.
What are the key properties of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline?
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline has a molecular weight of 333.27 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline is sourced from PubChem (CID 102770113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).