4-bromo-N-methyl-2-phenylaniline;butanal

C17H20BrNO — CID 156801590

IUPAC4-bromo-N-methyl-2-phenylaniline;butanal
SMILESCCCC=O.CNc1ccc(Br)cc1-c1ccccc1
InChIInChI=1S/C13H12BrN.C4H8O/c1-15-13-8-7-11(14)9-12(13)10-5-3-2-4-6-10;1-2-3-4-5/h2-9,15H,1H3;4H,2-3H2,1H3
InChIKeyWVPJKCSPOSYHNY-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.14
Rot. Bonds4

About 4-bromo-N-methyl-2-phenylaniline;butanal

4-bromo-N-methyl-2-phenylaniline;butanal (PubChem CID 156801590) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-bromo-N-methyl-2-phenylaniline;butanal.

Molecular Properties

Compound Name4-bromo-N-methyl-2-phenylaniline;butanal
PubChem CID156801590
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name4-bromo-N-methyl-2-phenylaniline;butanal
SMILESCCCC=O.CNc1ccc(Br)cc1-c1ccccc1
InChIInChI=1S/C13H12BrN.C4H8O/c1-15-13-8-7-11(14)9-12(13)10-5-3-2-4-6-10;1-2-3-4-5/h2-9,15H,1H3;4H,2-3H2,1H3
InChIKeyWVPJKCSPOSYHNY-UHFFFAOYSA-N
XLogP5.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-methyl-2-phenylaniline
CID 69363671
5-bromo-N-pentyl-2-phenylaniline
CID 156564317
2,4-dibromo-N-methylaniline;thiobenzaldehyde
CID 144892978
2-[4-bromo-2-(methylamino)phenoxy]acetaldehyde
CID 177054962
1-bromo-2-phenylbenzene;propanal
CID 175328871
4-bromo-2-(2-phenylphenyl)benzaldehyde
CID 175223605
benzene-1,3-diol;butanal
CID 158563100
4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one
CID 101071715
N-(5-bromo-2-phenylphenyl)acetamide
CID 139240765
4-bromo-N-(4-bromophenyl)-2-(2-phenylphenyl)aniline
CID 141276570
2-[4-bromo-2-(methylamino)phenyl]-2-methylpropanal
CID 143821318
N-[5-bromo-2-(methylamino)phenyl]benzamide
CID 175288167

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-2-phenylaniline;butanal?
The IUPAC name of 4-bromo-N-methyl-2-phenylaniline;butanal (CID 156801590) is 4-bromo-N-methyl-2-phenylaniline;butanal.
What is the SMILES notation for 4-bromo-N-methyl-2-phenylaniline;butanal?
The canonical SMILES for 4-bromo-N-methyl-2-phenylaniline;butanal is CCCC=O.CNc1ccc(Br)cc1-c1ccccc1.
What is the InChIKey of 4-bromo-N-methyl-2-phenylaniline;butanal?
The InChIKey is WVPJKCSPOSYHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN.C4H8O/c1-15-13-8-7-11(14)9-12(13)10-5-3-2-4-6-10;1-2-3-4-5/h2-9,15H,1H3;4H,2-3H2,1H3.
What are the key properties of 4-bromo-N-methyl-2-phenylaniline;butanal?
4-bromo-N-methyl-2-phenylaniline;butanal has a molecular weight of 334.26 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-2-phenylaniline;butanal is sourced from PubChem (CID 156801590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).