[(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine

C17H16ClNO2 — CID 142775783

IUPAC[(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine
SMILESNC[C@@H]1C[C@@H](c2cc3c(cc2Cl)OCO3)c2ccccc21
InChIInChI=1S/C17H16ClNO2/c18-15-7-17-16(20-9-21-17)6-14(15)13-5-10(8-19)11-3-1-2-4-12(11)13/h1-4,6-7,10,13H,5,8-9,19H2/t10-,13+/m0/s1
InChIKeyAVWSYWTYYOSBAD-GXFFZTMASA-N
MW301.77 g/mol
LogP3.65
Rot. Bonds2

About [(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine

[(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine (PubChem CID 142775783) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is [(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine.

Molecular Properties

Compound Name[(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine
PubChem CID142775783
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name[(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine
SMILESNC[C@@H]1C[C@@H](c2cc3c(cc2Cl)OCO3)c2ccccc21
InChIInChI=1S/C17H16ClNO2/c18-15-7-17-16(20-9-21-17)6-14(15)13-5-10(8-19)11-3-1-2-4-12(11)13/h1-4,6-7,10,13H,5,8-9,19H2/t10-,13+/m0/s1
InChIKeyAVWSYWTYYOSBAD-GXFFZTMASA-N
XLogP3.65
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine?
The IUPAC name of [(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine (CID 142775783) is [(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine.
What is the SMILES notation for [(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine?
The canonical SMILES for [(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine is NC[C@@H]1C[C@@H](c2cc3c(cc2Cl)OCO3)c2ccccc21.
What is the InChIKey of [(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine?
The InChIKey is AVWSYWTYYOSBAD-GXFFZTMASA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-15-7-17-16(20-9-21-17)6-14(15)13-5-10(8-19)11-3-1-2-4-12(11)13/h1-4,6-7,10,13H,5,8-9,19H2/t10-,13+/m0/s1.
What are the key properties of [(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine?
[(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine has a molecular weight of 301.77 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine is sourced from PubChem (CID 142775783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).