N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline

C16H18BrNO2 — CID 43230231

IUPACN-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline
SMILESCOc1cc(C)c(NCc2cccc(Br)c2)cc1OC
InChIInChI=1S/C16H18BrNO2/c1-11-7-15(19-2)16(20-3)9-14(11)18-10-12-5-4-6-13(17)8-12/h4-9,18H,10H2,1-3H3
InChIKeyITNPGXAXECHACP-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.39
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline

N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline (PubChem CID 43230231) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline
PubChem CID43230231
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC NameN-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline
SMILESCOc1cc(C)c(NCc2cccc(Br)c2)cc1OC
InChIInChI=1S/C16H18BrNO2/c1-11-7-15(19-2)16(20-3)9-14(11)18-10-12-5-4-6-13(17)8-12/h4-9,18H,10H2,1-3H3
InChIKeyITNPGXAXECHACP-UHFFFAOYSA-N
XLogP4.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4,5-dimethoxy-2-methylaniline
CID 43230212
N-[(3-aminophenyl)methyl]-4-methoxy-2,5-dimethylaniline
CID 115211768
N-[(3,5-dichlorophenyl)methyl]-4,5-dimethoxy-2-methylaniline
CID 60789912
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641
2-bromo-N-[(3-bromophenyl)methyl]-5-methylaniline
CID 82762195
3-bromo-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43762883
3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline
CID 166090636
4-[(5-bromo-2-methylanilino)methyl]-2-methoxyphenol
CID 43729448
N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 43234751
3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline
CID 103818313
2-(3-bromophenoxy)-N-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 17432048

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline (CID 43230231) is N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline is COc1cc(C)c(NCc2cccc(Br)c2)cc1OC.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline?
The InChIKey is ITNPGXAXECHACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11-7-15(19-2)16(20-3)9-14(11)18-10-12-5-4-6-13(17)8-12/h4-9,18H,10H2,1-3H3.
What are the key properties of N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline?
N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline has a molecular weight of 336.23 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline is sourced from PubChem (CID 43230231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).