N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine

C17H16BrNO2 — CID 103648457

IUPACN-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine
SMILESBrc1cccc2c1CCC2NCc1cccc2c1OCO2
InChIInChI=1S/C17H16BrNO2/c18-14-5-2-4-13-12(14)7-8-15(13)19-9-11-3-1-6-16-17(11)21-10-20-16/h1-6,15,19H,7-10H2
InChIKeyQBCKXVYGFBENAJ-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.95
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine

N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine (PubChem CID 103648457) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine
PubChem CID103648457
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine
SMILESBrc1cccc2c1CCC2NCc1cccc2c1OCO2
InChIInChI=1S/C17H16BrNO2/c18-14-5-2-4-13-12(14)7-8-15(13)19-9-11-3-1-6-16-17(11)21-10-20-16/h1-6,15,19H,7-10H2
InChIKeyQBCKXVYGFBENAJ-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-ethyl-2,3-dihydro-1H-inden-1-amine
CID 63272138
4-bromo-N-(1,2-oxazol-5-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 114185903
5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine
CID 155953932
N-(1,3-benzodioxol-4-ylmethyl)oxolan-3-amine
CID 63335644
4-bromo-N-[(3-methyloxetan-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 103846471
5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 119123644
N-(1,3-benzodioxol-4-ylmethyl)-2-methylcyclohexan-1-amine
CID 43583510
4-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 103910649
N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine
CID 115696567
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dimethylcyclohexan-1-amine
CID 61212459
N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine
CID 63360334
4-bromo-N-[(4-methyloxan-4-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 103846495

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine (CID 103648457) is N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine is Brc1cccc2c1CCC2NCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine?
The InChIKey is QBCKXVYGFBENAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-14-5-2-4-13-12(14)7-8-15(13)19-9-11-3-1-6-16-17(11)21-10-20-16/h1-6,15,19H,7-10H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine?
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine has a molecular weight of 346.22 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 103648457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).