4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline

C15H17BrN2O — CID 115297677

IUPAC4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline
SMILESCOc1cccc(N(C)Cc2cc(N)ccc2Br)c1
InChIInChI=1S/C15H17BrN2O/c1-18(13-4-3-5-14(9-13)19-2)10-11-8-12(17)6-7-15(11)16/h3-9H,10,17H2,1-2H3
InChIKeyREKQIXTYLKHHGE-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.68
Rot. Bonds4

About 4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline

4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline (PubChem CID 115297677) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline
PubChem CID115297677
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline
SMILESCOc1cccc(N(C)Cc2cc(N)ccc2Br)c1
InChIInChI=1S/C15H17BrN2O/c1-18(13-4-3-5-14(9-13)19-2)10-11-8-12(17)6-7-15(11)16/h3-9H,10,17H2,1-2H3
InChIKeyREKQIXTYLKHHGE-UHFFFAOYSA-N
XLogP3.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]-3-fluoro-N-methylaniline
CID 65325822
4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline
CID 115297680
3-bromo-4-[(N,3-dimethylanilino)methyl]aniline
CID 62003155
3-fluoro-5-[(3-methoxy-N-methylanilino)methyl]aniline
CID 112646114
3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
CID 61420019
N-ethyl-3-methoxy-N-methylaniline
CID 67357774
5-[(3-methoxy-N-methylanilino)methyl]-2-methylaniline
CID 62004359
N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
CID 115557735
5-[(3-methoxy-N-methylanilino)methyl]-1,2-oxazol-3-amine
CID 117038934
5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine
CID 80606084
2-fluoro-4-[(3-methoxy-N-methylanilino)methyl]aniline
CID 63189213
6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol
CID 82957694

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline?
The IUPAC name of 4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline (CID 115297677) is 4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline.
What is the SMILES notation for 4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline?
The canonical SMILES for 4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline is COc1cccc(N(C)Cc2cc(N)ccc2Br)c1.
What is the InChIKey of 4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline?
The InChIKey is REKQIXTYLKHHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-18(13-4-3-5-14(9-13)19-2)10-11-8-12(17)6-7-15(11)16/h3-9H,10,17H2,1-2H3.
What are the key properties of 4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline?
4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline has a molecular weight of 321.22 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline is sourced from PubChem (CID 115297677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).