N-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine

C16H24BrN3 — CID 62562872

IUPACN-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCCn1ccc2cc(Br)ccc21
InChIInChI=1S/C16H24BrN3/c1-3-19(4-2)11-8-18-9-12-20-10-7-14-13-15(17)5-6-16(14)20/h5-7,10,13,18H,3-4,8-9,11-12H2,1-2H3
InChIKeySMHWTCZKLRBTFB-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.34
Rot. Bonds8

About N-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine

N-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 62562872) has the molecular formula C16H24BrN3 and a molecular weight of 338.29 g/mol. Its IUPAC name is N-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine
PubChem CID62562872
Molecular FormulaC16H24BrN3
Molecular Weight338.29 g/mol
Exact Mass337.12
IUPAC NameN-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCCn1ccc2cc(Br)ccc21
InChIInChI=1S/C16H24BrN3/c1-3-19(4-2)11-8-18-9-12-20-10-7-14-13-15(17)5-6-16(14)20/h5-7,10,13,18H,3-4,8-9,11-12H2,1-2H3
InChIKeySMHWTCZKLRBTFB-UHFFFAOYSA-N
XLogP3.34
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine (CID 62562872) is N-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCCn1ccc2cc(Br)ccc21.
What is the InChIKey of N-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is SMHWTCZKLRBTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3/c1-3-19(4-2)11-8-18-9-12-20-10-7-14-13-15(17)5-6-16(14)20/h5-7,10,13,18H,3-4,8-9,11-12H2,1-2H3.
What are the key properties of N-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine?
N-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 338.29 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromoindol-1-yl)ethyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 62562872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).