N-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline

C18H22BrNO — CID 118349162

IUPACN-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline
SMILESCCN(c1cccc(OC)c1)C(C)c1ccc(C)c(Br)c1
InChIInChI=1S/C18H22BrNO/c1-5-20(16-7-6-8-17(12-16)21-4)14(3)15-10-9-13(2)18(19)11-15/h6-12,14H,5H2,1-4H3
InChIKeyUSISZXCVWBYHNH-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.35
Rot. Bonds5

About N-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline

N-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline (PubChem CID 118349162) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline
PubChem CID118349162
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline
SMILESCCN(c1cccc(OC)c1)C(C)c1ccc(C)c(Br)c1
InChIInChI=1S/C18H22BrNO/c1-5-20(16-7-6-8-17(12-16)21-4)14(3)15-10-9-13(2)18(19)11-15/h6-12,14H,5H2,1-4H3
InChIKeyUSISZXCVWBYHNH-UHFFFAOYSA-N
XLogP5.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-3-methoxy-N-[1-(3-methylphenoxy)ethyl]aniline
CID 70632747
1-(N-ethyl-3-methoxyanilino)ethyl 4-methoxybenzoate
CID 70632912
N-ethyl-3-methoxy-N-methylaniline
CID 67357774
2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene
CID 81476572
1-N,1-N,4-N,4-N-tetrakis(3-methoxyphenyl)benzene-1,4-diamine
CID 22900292
N-[4-[bis[4-(N-(3-methoxyphenyl)anilino)phenyl]methyl]phenyl]-3-methoxy-N-phenylaniline
CID 58939356
(2S)-1-N-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine
CID 28772492
3-methoxy-N-[(4-methoxyphenyl)methyl]-N-pentan-2-ylaniline
CID 154621282
(3-bromo-4-methylphenyl)-(4-methoxy-2-methylphenyl)methanamine
CID 81472440
N'-(3-methoxyphenyl)-N'-propan-2-ylpropane-1,3-diamine
CID 43136389
2-(N-acetyl-3-methoxyanilino)-N-(3-bromo-4-methylphenyl)acetamide
CID 113173420
N-ethyl-N-[1-(3-methoxyphenyl)ethyl]-2,5-dimethylbenzamide
CID 55591908

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline?
The IUPAC name of N-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline (CID 118349162) is N-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline.
What is the SMILES notation for N-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline?
The canonical SMILES for N-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline is CCN(c1cccc(OC)c1)C(C)c1ccc(C)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline?
The InChIKey is USISZXCVWBYHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-5-20(16-7-6-8-17(12-16)21-4)14(3)15-10-9-13(2)18(19)11-15/h6-12,14H,5H2,1-4H3.
What are the key properties of N-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline?
N-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline has a molecular weight of 348.28 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methylphenyl)ethyl]-N-ethyl-3-methoxyaniline is sourced from PubChem (CID 118349162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).