N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide

C18H19BrN2O2 — CID 6602636

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide
SMILESBr.c1ccc2c(CCNCc3ccc4c(c3)OCO4)c[nH]c2c1
InChIInChI=1S/C18H18N2O2.BrH/c1-2-4-16-15(3-1)14(11-20-16)7-8-19-10-13-5-6-17-18(9-13)22-12-21-17;/h1-6,9,11,19-20H,7-8,10,12H2;1H
InChIKeyVQAQCBVUQYIIBN-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.81
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide (PubChem CID 6602636) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide
PubChem CID6602636
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide
SMILESBr.c1ccc2c(CCNCc3ccc4c(c3)OCO4)c[nH]c2c1
InChIInChI=1S/C18H18N2O2.BrH/c1-2-4-16-15(3-1)14(11-20-16)7-8-19-10-13-5-6-17-18(9-13)22-12-21-17;/h1-6,9,11,19-20H,7-8,10,12H2;1H
InChIKeyVQAQCBVUQYIIBN-UHFFFAOYSA-N
XLogP3.81
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.81
H-Bond Donors ≤ 52
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-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide (CID 6602636) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide is Br.c1ccc2c(CCNCc3ccc4c(c3)OCO4)c[nH]c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide?
The InChIKey is VQAQCBVUQYIIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2.BrH/c1-2-4-16-15(3-1)14(11-20-16)7-8-19-10-13-5-6-17-18(9-13)22-12-21-17;/h1-6,9,11,19-20H,7-8,10,12H2;1H.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide has a molecular weight of 375.27 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine;hydrobromide is sourced from PubChem (CID 6602636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).