N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine

C20H23BrClN5O2 — CID 39860764

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine
SMILESCCCCn1nnc(NCc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)n1
InChIInChI=1S/C20H23BrClN5O2/c1-3-4-9-27-25-20(24-26-27)23-12-15-10-17(21)19(18(11-15)28-2)29-13-14-5-7-16(22)8-6-14/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,25)
InChIKeyJCDRDIJARHSSTD-UHFFFAOYSA-N
MW480.79 g/mol
LogP5.09
Rot. Bonds10

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine (PubChem CID 39860764) has the molecular formula C20H23BrClN5O2 and a molecular weight of 480.79 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine
PubChem CID39860764
Molecular FormulaC20H23BrClN5O2
Molecular Weight480.79 g/mol
Exact Mass479.07
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine
SMILESCCCCn1nnc(NCc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)n1
InChIInChI=1S/C20H23BrClN5O2/c1-3-4-9-27-25-20(24-26-27)23-12-15-10-17(21)19(18(11-15)28-2)29-13-14-5-7-16(22)8-6-14/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,25)
InChIKeyJCDRDIJARHSSTD-UHFFFAOYSA-N
XLogP5.09
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.79
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 4725699
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-propyltetrazol-5-amine
CID 19644429
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 3546377
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine
CID 4725663
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155332
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292612
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208406
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 27236202
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4727564
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294695

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine (CID 39860764) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine is CCCCn1nnc(NCc2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)n1.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine?
The InChIKey is JCDRDIJARHSSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClN5O2/c1-3-4-9-27-25-20(24-26-27)23-12-15-10-17(21)19(18(11-15)28-2)29-13-14-5-7-16(22)8-6-14/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,25).
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine has a molecular weight of 480.79 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-butyltetrazol-5-amine is sourced from PubChem (CID 39860764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).