N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine

C21H24BrN5O4 — CID 17057773

IUPACN-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
SMILESCCCn1nnnc1NCc1cc(Br)c(OCc2ccc3c(c2)OCCO3)c(OC)c1
InChIInChI=1S/C21H24BrN5O4/c1-3-6-27-21(24-25-26-27)23-12-15-9-16(22)20(19(11-15)28-2)31-13-14-4-5-17-18(10-14)30-8-7-29-17/h4-5,9-11H,3,6-8,12-13H2,1-2H3,(H,23,24,26)
InChIKeyAYKHSWHODPNWEJ-UHFFFAOYSA-N
MW490.36 g/mol
LogP3.82
Rot. Bonds9

About N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine

N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine (PubChem CID 17057773) has the molecular formula C21H24BrN5O4 and a molecular weight of 490.36 g/mol. Its IUPAC name is N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
PubChem CID17057773
Molecular FormulaC21H24BrN5O4
Molecular Weight490.36 g/mol
Exact Mass489.10
IUPAC NameN-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
SMILESCCCn1nnnc1NCc1cc(Br)c(OCc2ccc3c(c2)OCCO3)c(OC)c1
InChIInChI=1S/C21H24BrN5O4/c1-3-6-27-21(24-25-26-27)23-12-15-9-16(22)20(19(11-15)28-2)31-13-14-4-5-17-18(10-14)30-8-7-29-17/h4-5,9-11H,3,6-8,12-13H2,1-2H3,(H,23,24,26)
InChIKeyAYKHSWHODPNWEJ-UHFFFAOYSA-N
XLogP3.82
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine with MolForge

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Related Compounds

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine
CID 4725663
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]hexan-1-amine
CID 17057376
1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057383
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 66543501
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 17057380
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17057427
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 4725619
2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 17057337
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4727564
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 4725699
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17057354

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine?
The IUPAC name of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine (CID 17057773) is N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine.
What is the SMILES notation for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine?
The canonical SMILES for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine is CCCn1nnnc1NCc1cc(Br)c(OCc2ccc3c(c2)OCCO3)c(OC)c1.
What is the InChIKey of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine?
The InChIKey is AYKHSWHODPNWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4/c1-3-6-27-21(24-25-26-27)23-12-15-9-16(22)20(19(11-15)28-2)31-13-14-4-5-17-18(10-14)30-8-7-29-17/h4-5,9-11H,3,6-8,12-13H2,1-2H3,(H,23,24,26).
What are the key properties of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine?
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine has a molecular weight of 490.36 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine is sourced from PubChem (CID 17057773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).