N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine

C15H12BrN3O2 — CID 146669427

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine
SMILESBrc1cc(NCc2ccc3c(c2)OCO3)c2cn[nH]c2c1
InChIInChI=1S/C15H12BrN3O2/c16-10-4-12(11-7-18-19-13(11)5-10)17-6-9-1-2-14-15(3-9)21-8-20-14/h1-5,7,17H,6,8H2,(H,18,19)
InChIKeyUASSVTDKKSPRNW-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.67
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine (PubChem CID 146669427) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine
PubChem CID146669427
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine
SMILESBrc1cc(NCc2ccc3c(c2)OCO3)c2cn[nH]c2c1
InChIInChI=1S/C15H12BrN3O2/c16-10-4-12(11-7-18-19-13(11)5-10)17-6-9-1-2-14-15(3-9)21-8-20-14/h1-5,7,17H,6,8H2,(H,18,19)
InChIKeyUASSVTDKKSPRNW-UHFFFAOYSA-N
XLogP3.67
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline
CID 43555202
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1H-indazol-4-amine
CID 60932500
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline
CID 43555257
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 61105229
N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine
CID 80824506
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine
CID 119148864
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
CID 80824431

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine (CID 146669427) is N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine is Brc1cc(NCc2ccc3c(c2)OCO3)c2cn[nH]c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine?
The InChIKey is UASSVTDKKSPRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c16-10-4-12(11-7-18-19-13(11)5-10)17-6-9-1-2-14-15(3-9)21-8-20-14/h1-5,7,17H,6,8H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine has a molecular weight of 346.18 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine is sourced from PubChem (CID 146669427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).