N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline

C17H21BrN2 — CID 62907620

IUPACN-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline
SMILESCNC(C)c1ccc(N(C)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C17H21BrN2/c1-13(19-2)15-9-10-17(16(18)11-15)20(3)12-14-7-5-4-6-8-14/h4-11,13,19H,12H2,1-3H3
InChIKeyFMYCZZSCCKPCKT-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.37
Rot. Bonds5

About N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline

N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline (PubChem CID 62907620) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline
PubChem CID62907620
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC NameN-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline
SMILESCNC(C)c1ccc(N(C)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C17H21BrN2/c1-13(19-2)15-9-10-17(16(18)11-15)20(3)12-14-7-5-4-6-8-14/h4-11,13,19H,12H2,1-3H3
InChIKeyFMYCZZSCCKPCKT-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline
CID 62908343
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
CID 63532074
2-bromo-N-[(2-fluorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910220
2-bromo-N-(furan-3-ylmethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62908366
2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910434
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline
CID 79476608
2-chloro-N-[(3-chlorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 63532231
(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol
CID 78944655
(1R)-1-[3-bromo-4-[methyl(2-phenylethyl)amino]phenyl]ethanol
CID 65485907
4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline
CID 63532832
N-benzyl-4-[1-(ethylamino)ethyl]-2-fluoro-N-methylaniline
CID 43284102

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline?
The IUPAC name of N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline (CID 62907620) is N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline.
What is the SMILES notation for N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline?
The canonical SMILES for N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline is CNC(C)c1ccc(N(C)Cc2ccccc2)c(Br)c1.
What is the InChIKey of N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline?
The InChIKey is FMYCZZSCCKPCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-13(19-2)15-9-10-17(16(18)11-15)20(3)12-14-7-5-4-6-8-14/h4-11,13,19H,12H2,1-3H3.
What are the key properties of N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline?
N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline has a molecular weight of 333.27 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline is sourced from PubChem (CID 62907620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).