1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine

C18H23BrN2 — CID 105401165

IUPAC1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCc2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C18H23BrN2/c1-4-21(5-2)17-10-8-16(9-11-17)20-13-15-7-6-14(3)18(19)12-15/h6-12,20H,4-5,13H2,1-3H3
InChIKeyAVTCOKOFEGMRHY-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.22
Rot. Bonds6

About 1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine

1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine (PubChem CID 105401165) has the molecular formula C18H23BrN2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
PubChem CID105401165
Molecular FormulaC18H23BrN2
Molecular Weight347.30 g/mol
Exact Mass346.10
IUPAC Name1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCc2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C18H23BrN2/c1-4-21(5-2)17-10-8-16(9-11-17)20-13-15-7-6-14(3)18(19)12-15/h6-12,20H,4-5,13H2,1-3H3
InChIKeyAVTCOKOFEGMRHY-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_A(478)', '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
4-N,4-N-diethyl-1-N-[(4-fluoro-3-methylphenyl)methyl]benzene-1,4-diamine
CID 62120225
N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 115876094
3-bromo-N-[[4-(diethylamino)phenyl]methyl]-5-methylaniline
CID 107582087
N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline
CID 105401249
1-N-[(4-bromo-3-methylphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 66472389
3-bromo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 39395065
N-[(3-bromo-4-methylphenyl)methyl]-6-fluoropyridin-3-amine
CID 103934256
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
CID 115875937
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 105401308
N-[(3-bromo-4-methylphenyl)methyl]-3-methylpentan-3-amine
CID 106328069

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine (CID 105401165) is 1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine is CCN(CC)c1ccc(NCc2ccc(C)c(Br)c2)cc1.
What is the InChIKey of 1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The InChIKey is AVTCOKOFEGMRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2/c1-4-21(5-2)17-10-8-16(9-11-17)20-13-15-7-6-14(3)18(19)12-15/h6-12,20H,4-5,13H2,1-3H3.
What are the key properties of 1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine?
1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine 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 1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine is sourced from PubChem (CID 105401165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).