N-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine

C16H23BrN2 — CID 55194932

IUPACN-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCCn1ccc2cc(Br)ccc21
InChIInChI=1S/C16H23BrN2/c1-16(2,3)7-8-18-9-11-19-10-6-13-12-14(17)4-5-15(13)19/h4-6,10,12,18H,7-9,11H2,1-3H3
InChIKeyIUEKSMLTWXEHSU-UHFFFAOYSA-N
MW323.28 g/mol
LogP4.43
Rot. Bonds5

About N-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine

N-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine (PubChem CID 55194932) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is N-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine
PubChem CID55194932
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC NameN-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCCn1ccc2cc(Br)ccc21
InChIInChI=1S/C16H23BrN2/c1-16(2,3)7-8-18-9-11-19-10-6-13-12-14(17)4-5-15(13)19/h4-6,10,12,18H,7-9,11H2,1-3H3
InChIKeyIUEKSMLTWXEHSU-UHFFFAOYSA-N
XLogP4.43
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine (CID 55194932) is N-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine is CC(C)(C)CCNCCn1ccc2cc(Br)ccc21.
What is the InChIKey of N-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine?
The InChIKey is IUEKSMLTWXEHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2/c1-16(2,3)7-8-18-9-11-19-10-6-13-12-14(17)4-5-15(13)19/h4-6,10,12,18H,7-9,11H2,1-3H3.
What are the key properties of N-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine?
N-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine has a molecular weight of 323.28 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 55194932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).