3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline

C17H20BrNO — CID 116925834

IUPAC3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline
SMILESCOc1c(C)c(C)c(Br)c(C)c1Cc1cccc(N)c1
InChIInChI=1S/C17H20BrNO/c1-10-11(2)17(20-4)15(12(3)16(10)18)9-13-6-5-7-14(19)8-13/h5-8H,9,19H2,1-4H3
InChIKeyDTCSBFQWOBBXSG-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.56
Rot. Bonds3

About 3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline

3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline (PubChem CID 116925834) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline
PubChem CID116925834
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline
SMILESCOc1c(C)c(C)c(Br)c(C)c1Cc1cccc(N)c1
InChIInChI=1S/C17H20BrNO/c1-10-11(2)17(20-4)15(12(3)16(10)18)9-13-6-5-7-14(19)8-13/h5-8H,9,19H2,1-4H3
InChIKeyDTCSBFQWOBBXSG-UHFFFAOYSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline?
The IUPAC name of 3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline (CID 116925834) is 3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline.
What is the SMILES notation for 3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline?
The canonical SMILES for 3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline is COc1c(C)c(C)c(Br)c(C)c1Cc1cccc(N)c1.
What is the InChIKey of 3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline?
The InChIKey is DTCSBFQWOBBXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-10-11(2)17(20-4)15(12(3)16(10)18)9-13-6-5-7-14(19)8-13/h5-8H,9,19H2,1-4H3.
What are the key properties of 3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline?
3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline has a molecular weight of 334.26 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline is sourced from PubChem (CID 116925834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).