N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine

C17H18BrN5O2 — CID 4727564

IUPACN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine
SMILESCOc1cc(CNc2nnnn2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C17H18BrN5O2/c1-23-17(20-21-22-23)19-10-13-8-14(18)16(15(9-13)24-2)25-11-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,19,20,22)
InChIKeyNPNAXHHESSFHGJ-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.17
Rot. Bonds7

About N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine (PubChem CID 4727564) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine
PubChem CID4727564
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine
SMILESCOc1cc(CNc2nnnn2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C17H18BrN5O2/c1-23-17(20-21-22-23)19-10-13-8-14(18)16(15(9-13)24-2)25-11-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,19,20,22)
InChIKeyNPNAXHHESSFHGJ-UHFFFAOYSA-N
XLogP3.17
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-butyltetrazol-5-amine
CID 4725663
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
CID 53351267
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-methyltetrazol-5-amine
CID 4727623
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 17057773
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4727571
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-propyltetrazol-5-amine
CID 66542960
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 4726994

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine (CID 4727564) is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine is COc1cc(CNc2nnnn2C)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine?
The InChIKey is NPNAXHHESSFHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c1-23-17(20-21-22-23)19-10-13-8-14(18)16(15(9-13)24-2)25-11-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,19,20,22).
What are the key properties of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine?
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine has a molecular weight of 404.27 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine is sourced from PubChem (CID 4727564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).