N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine

C17H16BrNO2 — CID 43393583

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine
SMILESBrc1cc2c(cc1CNc1ccc3c(c1)CCC3)OCO2
InChIInChI=1S/C17H16BrNO2/c18-15-8-17-16(20-10-21-17)7-13(15)9-19-14-5-4-11-2-1-3-12(11)6-14/h4-8,19H,1-3,9-10H2
InChIKeyROCBIACFBLOIFC-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.28
Rot. Bonds3

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine (PubChem CID 43393583) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine
PubChem CID43393583
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine
SMILESBrc1cc2c(cc1CNc1ccc3c(c1)CCC3)OCO2
InChIInChI=1S/C17H16BrNO2/c18-15-8-17-16(20-10-21-17)7-13(15)9-19-14-5-4-11-2-1-3-12(11)6-14/h4-8,19H,1-3,9-10H2
InChIKeyROCBIACFBLOIFC-UHFFFAOYSA-N
XLogP4.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol
CID 107700357
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 66161040
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile
CID 62317150
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
CID 62809320
N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 784383
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol
CID 61319273
N-[(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 114841362
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline
CID 79054369
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine
CID 43534717
4-bromo-3-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)aniline
CID 107619769

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine (CID 43393583) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine is Brc1cc2c(cc1CNc1ccc3c(c1)CCC3)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine?
The InChIKey is ROCBIACFBLOIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-15-8-17-16(20-10-21-17)7-13(15)9-19-14-5-4-11-2-1-3-12(11)6-14/h4-8,19H,1-3,9-10H2.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine has a molecular weight of 346.22 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine is sourced from PubChem (CID 43393583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).