N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine

C13H17BrN2 — CID 84642876

IUPACN-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine
SMILESCc1c(CNC(C)C)[nH]c2cc(Br)ccc12
InChIInChI=1S/C13H17BrN2/c1-8(2)15-7-13-9(3)11-5-4-10(14)6-12(11)16-13/h4-6,8,15-16H,7H2,1-3H3
InChIKeyXQXNNFOTTXHOEB-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.74
Rot. Bonds3

About N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine

N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine (PubChem CID 84642876) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine
PubChem CID84642876
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC NameN-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine
SMILESCc1c(CNC(C)C)[nH]c2cc(Br)ccc12
InChIInChI=1S/C13H17BrN2/c1-8(2)15-7-13-9(3)11-5-4-10(14)6-12(11)16-13/h4-6,8,15-16H,7H2,1-3H3
InChIKeyXQXNNFOTTXHOEB-UHFFFAOYSA-N
XLogP3.74
TPSA27.82 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 ≤ 53.74
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

N-[(3-bromo-6-chloro-1H-indol-2-yl)methyl]propan-2-amine
CID 84644665
N-[(6-chloro-5-methoxy-3-methyl-1H-indol-2-yl)methyl]propan-2-amine
CID 84640296
N-[(6-bromo-1H-benzimidazol-2-yl)methyl]propan-2-amine
CID 60837050
N-[(6-bromo-1-benzothiophen-3-yl)methyl]propan-2-amine
CID 117178182
N-[2-(5-bromo-2-methylphenyl)ethyl]propan-2-amine
CID 82648119
3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine
CID 84642820
N-[[5-(4-bromo-2-chlorophenyl)-1H-imidazol-2-yl]methyl]propan-2-amine
CID 82779512
5-bromo-N-ethyl-N-methyl-2-[(propan-2-ylamino)methyl]aniline
CID 43281562
1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one
CID 82667214
N-methyl-1-(3-methyl-5-propan-2-yl-1H-indol-2-yl)methanamine
CID 84622421
1-(6-bromo-2-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine
CID 13384095
N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]propan-2-amine
CID 60842734

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine (CID 84642876) is N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine is Cc1c(CNC(C)C)[nH]c2cc(Br)ccc12.
What is the InChIKey of N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine?
The InChIKey is XQXNNFOTTXHOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-8(2)15-7-13-9(3)11-5-4-10(14)6-12(11)16-13/h4-6,8,15-16H,7H2,1-3H3.
What are the key properties of N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine?
N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine has a molecular weight of 281.20 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 84642876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).