N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine

C16H16BrN3O2 — CID 2846239

IUPACN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine
SMILESCOc1cc(OC)c(CNc2ccc3cn[nH]c3c2)cc1Br
InChIInChI=1S/C16H16BrN3O2/c1-21-15-7-16(22-2)13(17)5-11(15)8-18-12-4-3-10-9-19-20-14(10)6-12/h3-7,9,18H,8H2,1-2H3,(H,19,20)
InChIKeyVVAOCROYOPGQRR-UHFFFAOYSA-N
MW362.23 g/mol
LogP3.95
Rot. Bonds5

About N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine

N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine (PubChem CID 2846239) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine
PubChem CID2846239
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine
SMILESCOc1cc(OC)c(CNc2ccc3cn[nH]c3c2)cc1Br
InChIInChI=1S/C16H16BrN3O2/c1-21-15-7-16(22-2)13(17)5-11(15)8-18-12-4-3-10-9-19-20-14(10)6-12/h3-7,9,18H,8H2,1-2H3,(H,19,20)
InChIKeyVVAOCROYOPGQRR-UHFFFAOYSA-N
XLogP3.95
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine?
The IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine (CID 2846239) is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine.
What is the SMILES notation for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine?
The canonical SMILES for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine is COc1cc(OC)c(CNc2ccc3cn[nH]c3c2)cc1Br.
What is the InChIKey of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine?
The InChIKey is VVAOCROYOPGQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c1-21-15-7-16(22-2)13(17)5-11(15)8-18-12-4-3-10-9-19-20-14(10)6-12/h3-7,9,18H,8H2,1-2H3,(H,19,20).
What are the key properties of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine?
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine has a molecular weight of 362.23 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1H-indazol-6-amine is sourced from PubChem (CID 2846239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).