N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine

C17H18BrN5O2 — CID 66544175

IUPACN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
SMILESCOc1ccc(Br)c(CNc2nn[nH]n2)c1OCc1cccc(C)c1
InChIInChI=1S/C17H18BrN5O2/c1-11-4-3-5-12(8-11)10-25-16-13(9-19-17-20-22-23-21-17)14(18)6-7-15(16)24-2/h3-8H,9-10H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyFLACUDWUYQILFT-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.47
Rot. Bonds7

About N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine

N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine (PubChem CID 66544175) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
PubChem CID66544175
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC NameN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
SMILESCOc1ccc(Br)c(CNc2nn[nH]n2)c1OCc1cccc(C)c1
InChIInChI=1S/C17H18BrN5O2/c1-11-4-3-5-12(8-11)10-25-16-13(9-19-17-20-22-23-21-17)14(18)6-7-15(16)24-2/h3-8H,9-10H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyFLACUDWUYQILFT-UHFFFAOYSA-N
XLogP3.47
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2H-tetrazol-5-amine
CID 66543392
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544069
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66536682
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-2-ylmethanamine
CID 66536664
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66536162
N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544402
4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543848
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66544365
1-(6-bromo-3-methoxy-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 66535502
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3,5-dichloroaniline
CID 66543309
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline
CID 66543744
N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 66536901

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The IUPAC name of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine (CID 66544175) is N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The canonical SMILES for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine is COc1ccc(Br)c(CNc2nn[nH]n2)c1OCc1cccc(C)c1.
What is the InChIKey of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The InChIKey is FLACUDWUYQILFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c1-11-4-3-5-12(8-11)10-25-16-13(9-19-17-20-22-23-21-17)14(18)6-7-15(16)24-2/h3-8H,9-10H2,1-2H3,(H2,19,20,21,22,23).
What are the key properties of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine has a molecular weight of 404.27 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine is sourced from PubChem (CID 66544175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).