4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine

C13H17BrN2 — CID 82502209

IUPAC4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine
SMILESCc1[nH]c2ccc(Br)cc2c1CCC(C)N
InChIInChI=1S/C13H17BrN2/c1-8(15)3-5-11-9(2)16-13-6-4-10(14)7-12(11)13/h4,6-8,16H,3,5,15H2,1-2H3
InChIKeyIGTGLRKLLMDRLA-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.52
Rot. Bonds3

About 4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine

4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine (PubChem CID 82502209) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine.

Molecular Properties

Compound Name4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine
PubChem CID82502209
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine
SMILESCc1[nH]c2ccc(Br)cc2c1CCC(C)N
InChIInChI=1S/C13H17BrN2/c1-8(15)3-5-11-9(2)16-13-6-4-10(14)7-12(11)13/h4,6-8,16H,3,5,15H2,1-2H3
InChIKeyIGTGLRKLLMDRLA-UHFFFAOYSA-N
XLogP3.52
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-methyl-1H-indol-3-yl)propan-1-amine
CID 82501769
(2R)-4-(5-bromo-2-methylphenyl)butan-2-amine
CID 131320571
2-(3-aminobutyl)-5-bromophenol
CID 130001244
N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-chlorobenzenesulfonamide
CID 122655775
N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide
CID 1260202
2-(5-amino-2-methyl-1H-indol-3-yl)ethanol
CID 91482632
1-(5-ethyl-2-methyl-1H-indol-3-yl)propan-2-amine
CID 82279096
2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine
CID 122187876
(2S)-4-(4-bromo-2-chlorophenyl)butan-2-amine
CID 131126672
2-[5-[(2R)-butan-2-yl]-2-methyl-1H-indol-3-yl]ethanamine
CID 1381973
3-(2-aminoethyl)-5-bromo-N,N-dimethyl-1H-indol-2-amine
CID 170868928
(2R)-4-(5-bromo-2-methoxyphenyl)butan-2-amine
CID 94231283

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine?
The IUPAC name of 4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine (CID 82502209) is 4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine.
What is the SMILES notation for 4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine?
The canonical SMILES for 4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine is Cc1[nH]c2ccc(Br)cc2c1CCC(C)N.
What is the InChIKey of 4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine?
The InChIKey is IGTGLRKLLMDRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-8(15)3-5-11-9(2)16-13-6-4-10(14)7-12(11)13/h4,6-8,16H,3,5,15H2,1-2H3.
What are the key properties of 4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine?
4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine has a molecular weight of 281.20 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine is sourced from PubChem (CID 82502209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).