3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline

C18H23BrN2 — CID 107582087

IUPAC3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline
SMILESCCN(CC)c1ccc(CNc2cc(C)cc(Br)c2)cc1
InChIInChI=1S/C18H23BrN2/c1-4-21(5-2)18-8-6-15(7-9-18)13-20-17-11-14(3)10-16(19)12-17/h6-12,20H,4-5,13H2,1-3H3
InChIKeyJBBXWNYBLCHTEY-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.22
Rot. Bonds6

About 3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline

3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline (PubChem CID 107582087) has the molecular formula C18H23BrN2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline
PubChem CID107582087
Molecular FormulaC18H23BrN2
Molecular Weight347.30 g/mol
Exact Mass346.10
IUPAC Name3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline
SMILESCCN(CC)c1ccc(CNc2cc(C)cc(Br)c2)cc1
InChIInChI=1S/C18H23BrN2/c1-4-21(5-2)18-8-6-15(7-9-18)13-20-17-11-14(3)10-16(19)12-17/h6-12,20H,4-5,13H2,1-3H3
InChIKeyJBBXWNYBLCHTEY-UHFFFAOYSA-N
XLogP5.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-N-[(4-bromo-3-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 66475010
1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 105401165
3-bromo-5-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104938204
3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 107582113
N-[[4-(diethylamino)phenyl]methyl]-2-fluoro-5-methylaniline
CID 28968123
4-N,4-N-diethyl-1-N-[(4-fluoro-3-methylphenyl)methyl]benzene-1,4-diamine
CID 62120225
4-[(3-bromo-5-methylanilino)methyl]-2,6-dimethylphenol
CID 107582089
3-bromo-N-[(2-ethylphenyl)methyl]-5-methylaniline
CID 107582552
3-bromo-5-methyl-N-(pyridin-3-ylmethyl)aniline
CID 104938265
3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 107582495
4-[(tert-butylamino)methyl]-N,N-diethylaniline
CID 4719207
N-[[4-(diethylamino)phenyl]methyl]-3-fluoro-2-methylaniline
CID 63454872

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline?
The IUPAC name of 3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline (CID 107582087) is 3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline.
What is the SMILES notation for 3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline?
The canonical SMILES for 3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline is CCN(CC)c1ccc(CNc2cc(C)cc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline?
The InChIKey is JBBXWNYBLCHTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2/c1-4-21(5-2)18-8-6-15(7-9-18)13-20-17-11-14(3)10-16(19)12-17/h6-12,20H,4-5,13H2,1-3H3.
What are the key properties of 3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline?
3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline has a molecular weight of 347.30 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline is sourced from PubChem (CID 107582087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).