2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline

C18H22BrNO — CID 82745570

IUPAC2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
SMILESCc1ccc(Br)c(NC(C)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C18H22BrNO/c1-12(2)21-16-8-6-15(7-9-16)14(4)20-18-11-13(3)5-10-17(18)19/h5-12,14,20H,1-4H3
InChIKeyIHKNMGDVIQYQSD-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.72
Rot. Bonds5

About 2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline

2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline (PubChem CID 82745570) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
PubChem CID82745570
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
SMILESCc1ccc(Br)c(NC(C)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C18H22BrNO/c1-12(2)21-16-8-6-15(7-9-16)14(4)20-18-11-13(3)5-10-17(18)19/h5-12,14,20H,1-4H3
InChIKeyIHKNMGDVIQYQSD-UHFFFAOYSA-N
XLogP5.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dibromo-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43736715
2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline
CID 81269412
2,5-dibromo-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 43736803
5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43555336
5-fluoro-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43097181
4-iodo-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43717037
2-bromo-N-[1-(3-chlorophenyl)ethyl]-5-methylaniline
CID 82761850
[(2-bromo-4-methylphenyl)-(4-propan-2-yloxyphenyl)methyl]hydrazine
CID 105304109
4-[1-(2-bromo-4-methylanilino)ethyl]phenol
CID 43191244
3-N-(2-bromo-5-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 82761389
N-[1-(4-bromophenyl)ethyl]-2,4-dimethylaniline
CID 43105030
2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 82761435

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The IUPAC name of 2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline (CID 82745570) is 2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline.
What is the SMILES notation for 2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The canonical SMILES for 2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline is Cc1ccc(Br)c(NC(C)c2ccc(OC(C)C)cc2)c1.
What is the InChIKey of 2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The InChIKey is IHKNMGDVIQYQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-12(2)21-16-8-6-15(7-9-16)14(4)20-18-11-13(3)5-10-17(18)19/h5-12,14,20H,1-4H3.
What are the key properties of 2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline has a molecular weight of 348.28 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline is sourced from PubChem (CID 82745570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).