N-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine

C16H21BrN2O — CID 67061955

IUPACN-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine
SMILESCOC(Br)CCc1cccc2[nH]cc(CNC3CC3)c12
InChIInChI=1S/C16H21BrN2O/c1-20-15(17)8-5-11-3-2-4-14-16(11)12(10-19-14)9-18-13-6-7-13/h2-4,10,13,15,18-19H,5-9H2,1H3
InChIKeyMSYLZGQEUNDVON-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.72
Rot. Bonds7

About N-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine

N-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine (PubChem CID 67061955) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is N-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine
PubChem CID67061955
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC NameN-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine
SMILESCOC(Br)CCc1cccc2[nH]cc(CNC3CC3)c12
InChIInChI=1S/C16H21BrN2O/c1-20-15(17)8-5-11-3-2-4-14-16(11)12(10-19-14)9-18-13-6-7-13/h2-4,10,13,15,18-19H,5-9H2,1H3
InChIKeyMSYLZGQEUNDVON-UHFFFAOYSA-N
XLogP3.72
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine (CID 67061955) is N-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine is COC(Br)CCc1cccc2[nH]cc(CNC3CC3)c12.
What is the InChIKey of N-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine?
The InChIKey is MSYLZGQEUNDVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-20-15(17)8-5-11-3-2-4-14-16(11)12(10-19-14)9-18-13-6-7-13/h2-4,10,13,15,18-19H,5-9H2,1H3.
What are the key properties of N-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine?
N-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine has a molecular weight of 337.26 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromo-3-methoxypropyl)-1H-indol-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 67061955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).