4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline

C17H17BrN2O — CID 102910112

IUPAC4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline
SMILESCOc1cc(Br)cc(C)c1NCc1ccc2cc[nH]c2c1
InChIInChI=1S/C17H17BrN2O/c1-11-7-14(18)9-16(21-2)17(11)20-10-12-3-4-13-5-6-19-15(13)8-12/h3-9,19-20H,10H2,1-2H3
InChIKeyZWTMYYBSDJXZOO-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.86
Rot. Bonds4

About 4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline

4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline (PubChem CID 102910112) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline.

Molecular Properties

Compound Name4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline
PubChem CID102910112
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline
SMILESCOc1cc(Br)cc(C)c1NCc1ccc2cc[nH]c2c1
InChIInChI=1S/C17H17BrN2O/c1-11-7-14(18)9-16(21-2)17(11)20-10-12-3-4-13-5-6-19-15(13)8-12/h3-9,19-20H,10H2,1-2H3
InChIKeyZWTMYYBSDJXZOO-UHFFFAOYSA-N
XLogP4.86
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,6-tribromo-N-(1H-indol-6-ylmethyl)aniline
CID 102909414
4-bromo-N-[(3-fluorophenyl)methyl]-2-methoxy-6-methylaniline
CID 54864255
2-(1H-indol-6-ylmethylamino)-3-methoxybenzonitrile
CID 107466650
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylaniline
CID 43332367
1-(1H-indol-6-yl)-N-methoxymethanamine
CID 82599129
N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1-(1H-indol-6-yl)methanamine
CID 102911465
5-bromo-N-(1H-indol-5-ylmethyl)-2-methoxyaniline
CID 102910483
4-bromo-N-[(2-bromophenyl)methyl]-2-methoxy-6-methylaniline
CID 55193869
N-(1H-indol-6-ylmethyl)-1,3,5-trimethylpyrazol-4-amine
CID 102909317
4-bromo-N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-6-methylaniline
CID 114452669
N-(1H-indol-6-ylmethyl)-3-iodo-4-methylaniline
CID 102909680
4-bromo-2-chloro-N-(1H-indol-6-ylmethyl)aniline
CID 102909447

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline?
The IUPAC name of 4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline (CID 102910112) is 4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline.
What is the SMILES notation for 4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline?
The canonical SMILES for 4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline is COc1cc(Br)cc(C)c1NCc1ccc2cc[nH]c2c1.
What is the InChIKey of 4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline?
The InChIKey is ZWTMYYBSDJXZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-11-7-14(18)9-16(21-2)17(11)20-10-12-3-4-13-5-6-19-15(13)8-12/h3-9,19-20H,10H2,1-2H3.
What are the key properties of 4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline?
4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline has a molecular weight of 345.24 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1H-indol-6-ylmethyl)-2-methoxy-6-methylaniline is sourced from PubChem (CID 102910112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).