3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline

C19H24BrN — CID 107582349

IUPAC3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline
SMILESCc1cc(Br)cc(NC(C)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H24BrN/c1-13-10-17(20)12-18(11-13)21-14(2)15-6-8-16(9-7-15)19(3,4)5/h6-12,14,21H,1-5H3
InChIKeySJHAUZFOCQQIKI-UHFFFAOYSA-N
MW346.31 g/mol
LogP6.23
Rot. Bonds3

About 3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline

3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline (PubChem CID 107582349) has the molecular formula C19H24BrN and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline
PubChem CID107582349
Molecular FormulaC19H24BrN
Molecular Weight346.31 g/mol
Exact Mass345.11
IUPAC Name3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline
SMILESCc1cc(Br)cc(NC(C)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H24BrN/c1-13-10-17(20)12-18(11-13)21-14(2)15-6-8-16(9-7-15)19(3,4)5/h6-12,14,21H,1-5H3
InChIKeySJHAUZFOCQQIKI-UHFFFAOYSA-N
XLogP6.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.31
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline 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

3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methylaniline
CID 107582345
3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline
CID 107582000
5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol
CID 107707443
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
CID 107582600
[4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea
CID 104938370
N-[1-(4-tert-butylphenyl)ethyl]-3,5-difluoroaniline
CID 43100376
2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline
CID 63427633
N-[1-(4-tert-butylphenyl)ethyl]-4-fluoro-3-methylaniline
CID 63476341
3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107582439
4-bromo-N-[1-(4-bromophenyl)ethyl]-3,5-dimethylaniline
CID 107572230
3-bromo-N-[1-(2,4-dibromophenyl)ethyl]-5-methylaniline
CID 107582202
3-bromo-N-[1-(4-bromophenyl)ethyl]-5-methoxyaniline
CID 82858148

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline?
The IUPAC name of 3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline (CID 107582349) is 3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline.
What is the SMILES notation for 3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline?
The canonical SMILES for 3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline is Cc1cc(Br)cc(NC(C)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline?
The InChIKey is SJHAUZFOCQQIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN/c1-13-10-17(20)12-18(11-13)21-14(2)15-6-8-16(9-7-15)19(3,4)5/h6-12,14,21H,1-5H3.
What are the key properties of 3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline?
3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline has a molecular weight of 346.31 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline is sourced from PubChem (CID 107582349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).