N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline

C17H21BrN2 — CID 62134209

IUPACN-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline
SMILESCNCc1ccc(N(C)Cc2cccc(Br)c2)cc1C
InChIInChI=1S/C17H21BrN2/c1-13-9-17(8-7-15(13)11-19-2)20(3)12-14-5-4-6-16(18)10-14/h4-10,19H,11-12H2,1-3H3
InChIKeyHWKCPABYWAOIOA-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.11
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline

N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline (PubChem CID 62134209) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline
PubChem CID62134209
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC NameN-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline
SMILESCNCc1ccc(N(C)Cc2cccc(Br)c2)cc1C
InChIInChI=1S/C17H21BrN2/c1-13-9-17(8-7-15(13)11-19-2)20(3)12-14-5-4-6-16(18)10-14/h4-10,19H,11-12H2,1-3H3
InChIKeyHWKCPABYWAOIOA-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_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
N-[(2-chlorophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline
CID 62135377
N,N,3-trimethyl-4-(methylaminomethyl)aniline
CID 62135688
N,3-dimethyl-4-(methylaminomethyl)-N-[(5-methylfuran-2-yl)methyl]aniline
CID 62135016
1-[5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methylfuran-3-yl]-N-methylmethanamine
CID 62462530
2-amino-5-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61416275
methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate
CID 63423524
2-bromo-4-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279167
5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol
CID 79590480
N,3-dimethyl-4-(methylaminomethyl)-N-(3-methylbutyl)aniline
CID 62135727
4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline
CID 63786530
N,3-dimethyl-4-(methylaminomethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 63837321

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline (CID 62134209) is N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline is CNCc1ccc(N(C)Cc2cccc(Br)c2)cc1C.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline?
The InChIKey is HWKCPABYWAOIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-13-9-17(8-7-15(13)11-19-2)20(3)12-14-5-4-6-16(18)10-14/h4-10,19H,11-12H2,1-3H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline?
N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline 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-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline is sourced from PubChem (CID 62134209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).