1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine

C13H19BrN6O2 — CID 66544764

IUPAC1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine
SMILESCCOc1cc(CNn2nnnc2N)c(Br)cc1OC(C)C
InChIInChI=1S/C13H19BrN6O2/c1-4-21-11-5-9(7-16-20-13(15)17-18-19-20)10(14)6-12(11)22-8(2)3/h5-6,8,16H,4,7H2,1-3H3,(H2,15,17,19)
InChIKeyRDZYPGPDXOUUAD-UHFFFAOYSA-N
MW371.24 g/mol
LogP1.95
Rot. Bonds7

About 1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine

1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine (PubChem CID 66544764) has the molecular formula C13H19BrN6O2 and a molecular weight of 371.24 g/mol. Its IUPAC name is 1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine.

Molecular Properties

Compound Name1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine
PubChem CID66544764
Molecular FormulaC13H19BrN6O2
Molecular Weight371.24 g/mol
Exact Mass370.08
IUPAC Name1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine
SMILESCCOc1cc(CNn2nnnc2N)c(Br)cc1OC(C)C
InChIInChI=1S/C13H19BrN6O2/c1-4-21-11-5-9(7-16-20-13(15)17-18-19-20)10(14)6-12(11)22-8(2)3/h5-6,8,16H,4,7H2,1-3H3,(H2,15,17,19)
InChIKeyRDZYPGPDXOUUAD-UHFFFAOYSA-N
XLogP1.95
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine
CID 66542079
1-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-methylmethanamine
CID 66533821
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 66525625
4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66545004
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 66533835
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 66544689
2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 66533872
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66533939
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 66544608
2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
CID 66538402
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66533789
N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66544844

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine?
The IUPAC name of 1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine (CID 66544764) is 1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine.
What is the SMILES notation for 1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine?
The canonical SMILES for 1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine is CCOc1cc(CNn2nnnc2N)c(Br)cc1OC(C)C.
What is the InChIKey of 1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine?
The InChIKey is RDZYPGPDXOUUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN6O2/c1-4-21-11-5-9(7-16-20-13(15)17-18-19-20)10(14)6-12(11)22-8(2)3/h5-6,8,16H,4,7H2,1-3H3,(H2,15,17,19).
What are the key properties of 1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine?
1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine has a molecular weight of 371.24 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]tetrazole-1,5-diamine is sourced from PubChem (CID 66544764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).