N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline

C18H22BrN — CID 65016452

IUPACN-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline
SMILESCCN(CC(CBr)c1ccccc1)c1cccc(C)c1
InChIInChI=1S/C18H22BrN/c1-3-20(18-11-7-8-15(2)12-18)14-17(13-19)16-9-5-4-6-10-16/h4-12,17H,3,13-14H2,1-2H3
InChIKeyZQCOXWNVHWDPRX-UHFFFAOYSA-N
MW332.29 g/mol
LogP5.00
Rot. Bonds6

About N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline

N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline (PubChem CID 65016452) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline.

Molecular Properties

Compound NameN-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline
PubChem CID65016452
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC NameN-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline
SMILESCCN(CC(CBr)c1ccccc1)c1cccc(C)c1
InChIInChI=1S/C18H22BrN/c1-3-20(18-11-7-8-15(2)12-18)14-17(13-19)16-9-5-4-6-10-16/h4-12,17H,3,13-14H2,1-2H3
InChIKeyZQCOXWNVHWDPRX-UHFFFAOYSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(N-ethyl-3-methylanilino)-2-methyl-1-phenylpropan-1-ol
CID 62619514
N,N-diethylaniline;N,N,3-trimethylaniline
CID 67788378
2-(N-ethylanilino)ethanol;2-(N-ethyl-3-methylanilino)ethanol
CID 67646691
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
2-(N-ethyl-3-methylanilino)-1-pyridin-3-ylethanol
CID 82216494
ethane;2-(N-ethyl-3-methylanilino)ethanol
CID 142945476
1-N-ethyl-1-N-(3-methylphenyl)hexane-1,2-diamine
CID 61077134
N-ethyl-N-(3-methylphenyl)-3-phenylbutanamide
CID 21488716
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
[2-(N-ethyl-3-methylanilino)-1-phenoxyethyl] formate
CID 88815475

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline?
The IUPAC name of N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline (CID 65016452) is N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline.
What is the SMILES notation for N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline?
The canonical SMILES for N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline is CCN(CC(CBr)c1ccccc1)c1cccc(C)c1.
What is the InChIKey of N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline?
The InChIKey is ZQCOXWNVHWDPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-3-20(18-11-7-8-15(2)12-18)14-17(13-19)16-9-5-4-6-10-16/h4-12,17H,3,13-14H2,1-2H3.
What are the key properties of N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline?
N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline has a molecular weight of 332.29 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline is sourced from PubChem (CID 65016452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).