1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine

C16H21BrN2 — CID 70696483

IUPAC1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine
SMILESCC(C)=CCn1cc(CN(C)C)c2ccc(Br)cc21
InChIInChI=1S/C16H21BrN2/c1-12(2)7-8-19-11-13(10-18(3)4)15-6-5-14(17)9-16(15)19/h5-7,9,11H,8,10H2,1-4H3
InChIKeyJFLAXZSYXFTJDG-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.43
Rot. Bonds4

About 1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine

1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine (PubChem CID 70696483) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine
PubChem CID70696483
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine
SMILESCC(C)=CCn1cc(CN(C)C)c2ccc(Br)cc21
InChIInChI=1S/C16H21BrN2/c1-12(2)7-8-19-11-13(10-18(3)4)15-6-5-14(17)9-16(15)19/h5-7,9,11H,8,10H2,1-4H3
InChIKeyJFLAXZSYXFTJDG-UHFFFAOYSA-N
XLogP4.43
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Brompheniramine
CID 6834
Dexbrompheniramine
CID 16960
Iprindole
CID 21722
1-Methyl-1H-indole-3-ethylamine
CID 23492
5-Bromotryptamine
CID 77158
1-Methylindole
CID 11781
7-Bromoquinoline
CID 521259
1-Methyl-1H-indole-3-carbonitrile
CID 2307681
NOP agonist-2
CID 129188443
Indole, 5-bromo-3-(dimethylamino)methyl-
CID 13249
1-methyl-N,N-dimethyltryptamine
CID 25927
N,N'-Dimethyltryptamine
CID 37796

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine (CID 70696483) is 1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine is CC(C)=CCn1cc(CN(C)C)c2ccc(Br)cc21.
What is the InChIKey of 1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine?
The InChIKey is JFLAXZSYXFTJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-12(2)7-8-19-11-13(10-18(3)4)15-6-5-14(17)9-16(15)19/h5-7,9,11H,8,10H2,1-4H3.
What are the key properties of 1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine?
1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine has a molecular weight of 321.26 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 70696483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).