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

C17H19BrClNO — CID 43782325

IUPAC3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1cc(C)c(C)cc1C
InChIInChI=1S/C17H19BrClNO/c1-10-5-12(3)13(6-11(10)2)9-20-16-8-14(19)7-15(18)17(16)21-4/h5-8,20H,9H2,1-4H3
InChIKeyJLCSIDYBRDPYSY-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.65
Rot. Bonds4

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

3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline (PubChem CID 43782325) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
PubChem CID43782325
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1cc(C)c(C)cc1C
InChIInChI=1S/C17H19BrClNO/c1-10-5-12(3)13(6-11(10)2)9-20-16-8-14(19)7-15(18)17(16)21-4/h5-8,20H,9H2,1-4H3
InChIKeyJLCSIDYBRDPYSY-UHFFFAOYSA-N
XLogP5.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43782333
3-bromo-5-chloro-N-[(2,4-difluorophenyl)methyl]-2-methoxyaniline
CID 43689253
3-bromo-5-chloro-2-methoxy-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 81311545
3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline
CID 115885823
3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline
CID 55233671
3-bromo-5-chloro-N-(furan-2-ylmethyl)-2-methoxyaniline
CID 43689281
3-bromo-5-chloro-N-[(5-ethylfuran-2-yl)methyl]-2-methoxyaniline
CID 63431488
3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63432667
3-bromo-5-chloro-N-[(5-iodofuran-2-yl)methyl]-2-methoxyaniline
CID 43782315
3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline
CID 79968459
3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755413
3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline
CID 79968458

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline (CID 43782325) is 3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline is COc1c(Br)cc(Cl)cc1NCc1cc(C)c(C)cc1C.
What is the InChIKey of 3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The InChIKey is JLCSIDYBRDPYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-10-5-12(3)13(6-11(10)2)9-20-16-8-14(19)7-15(18)17(16)21-4/h5-8,20H,9H2,1-4H3.
What are the key properties of 3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline?
3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline has a molecular weight of 368.70 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline is sourced from PubChem (CID 43782325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).