N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine

C12H15Br2N5O — CID 39860706

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine
SMILESCCCn1nnc(NCc2cc(Br)cc(Br)c2OC)n1
InChIInChI=1S/C12H15Br2N5O/c1-3-4-19-17-12(16-18-19)15-7-8-5-9(13)6-10(14)11(8)20-2/h5-6H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyMPOCWWPEOCXGJP-UHFFFAOYSA-N
MW405.09 g/mol
LogP3.23
Rot. Bonds6

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine (PubChem CID 39860706) has the molecular formula C12H15Br2N5O and a molecular weight of 405.09 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine
PubChem CID39860706
Molecular FormulaC12H15Br2N5O
Molecular Weight405.09 g/mol
Exact Mass402.96
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine
SMILESCCCn1nnc(NCc2cc(Br)cc(Br)c2OC)n1
InChIInChI=1S/C12H15Br2N5O/c1-3-4-19-17-12(16-18-19)15-7-8-5-9(13)6-10(14)11(8)20-2/h5-6H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyMPOCWWPEOCXGJP-UHFFFAOYSA-N
XLogP3.23
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.09
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine (CID 39860706) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine is CCCn1nnc(NCc2cc(Br)cc(Br)c2OC)n1.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine?
The InChIKey is MPOCWWPEOCXGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N5O/c1-3-4-19-17-12(16-18-19)15-7-8-5-9(13)6-10(14)11(8)20-2/h5-6H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine has a molecular weight of 405.09 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-propyltetrazol-5-amine is sourced from PubChem (CID 39860706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).