2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine

C16H21BrN2O — CID 62829587

IUPAC2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESCc1c(Br)c2ccccc2n1CCNCC1CCOC1
InChIInChI=1S/C16H21BrN2O/c1-12-16(17)14-4-2-3-5-15(14)19(12)8-7-18-10-13-6-9-20-11-13/h2-5,13,18H,6-11H2,1H3
InChIKeyPFQROMCTITZSQJ-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.34
Rot. Bonds5

About 2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine

2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine (PubChem CID 62829587) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine
PubChem CID62829587
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESCc1c(Br)c2ccccc2n1CCNCC1CCOC1
InChIInChI=1S/C16H21BrN2O/c1-12-16(17)14-4-2-3-5-15(14)19(12)8-7-18-10-13-6-9-20-11-13/h2-5,13,18H,6-11H2,1H3
InChIKeyPFQROMCTITZSQJ-UHFFFAOYSA-N
XLogP3.34
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bromoindol-1-yl)ethyl]propanamide
CID 155546299
2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine
CID 71814379
1-(4-Bromophenyl)-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indole
CID 12171890
3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methyl-aniline
CID 122190787
1-(5-Bromo-1-methyl-1h-indol-2-yl)ethan-1-amine
CID 83866987
N-[(1,3-dimethylindol-2-yl)methyl]-2-methyloxan-4-amine
CID 108412090
1-[3-Bromo-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethanamine
CID 123240590
N-[(7-fluoro-1,3-dimethylindol-2-yl)methyl]-1-(oxan-4-yl)methanamine
CID 141304473
[4-Fluoro-1-(3-methoxypropyl)indol-2-yl]methanamine
CID 143288892
tert-butyl 3-bromo-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]indole-1-carboxylate
CID 134973677
7-bromo-5,10-dimethyl-2,3-dihydro-1H-azepino[3,4-b]indole
CID 155930435
3-ethoxy-N-[2-(6-fluoroindol-1-yl)ethyl]propan-1-amine
CID 55087844

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine?
The IUPAC name of 2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine (CID 62829587) is 2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine is Cc1c(Br)c2ccccc2n1CCNCC1CCOC1.
What is the InChIKey of 2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine?
The InChIKey is PFQROMCTITZSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-12-16(17)14-4-2-3-5-15(14)19(12)8-7-18-10-13-6-9-20-11-13/h2-5,13,18H,6-11H2,1H3.
What are the key properties of 2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine?
2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine has a molecular weight of 337.26 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylindol-1-yl)-N-(oxolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 62829587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).