N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine

C12H16ClN5O2 — CID 4725765

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine
SMILESCCOc1c(Cl)cc(CNc2nnnn2C)cc1OC
InChIInChI=1S/C12H16ClN5O2/c1-4-20-11-9(13)5-8(6-10(11)19-3)7-14-12-15-16-17-18(12)2/h5-6H,4,7H2,1-3H3,(H,14,15,17)
InChIKeyXTGODZPBMMWZMG-UHFFFAOYSA-N
MW297.75 g/mol
LogP1.88
Rot. Bonds6

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine (PubChem CID 4725765) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine
PubChem CID4725765
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine
SMILESCCOc1c(Cl)cc(CNc2nnnn2C)cc1OC
InChIInChI=1S/C12H16ClN5O2/c1-4-20-11-9(13)5-8(6-10(11)19-3)7-14-12-15-16-17-18(12)2/h5-6H,4,7H2,1-3H3,(H,14,15,17)
InChIKeyXTGODZPBMMWZMG-UHFFFAOYSA-N
XLogP1.88
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4725761
N-{3-chloro-4-[(4-chlorobenzyl)oxy]-5-ethoxybenzyl}-1H-tetrazol-5-amine
CID 4727668
N-{4-[(2-chloro-4-fluorobenzyl)oxy]-3-methoxybenzyl}-1-ethyl-1H-tetrazol-5-amine
CID 979876
1-butyl-N-(3,4-dimethoxybenzyl)-1H-tetrazol-5-amine
CID 1817983
N-{4-[(2-chloro-4-fluorobenzyl)oxy]-3-methoxybenzyl}-1-methyl-1H-tetrazol-5-amine
CID 2985887
5-(3-Chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3243199
N-{4-[(2-chloro-6-fluorobenzyl)oxy]-3-methoxybenzyl}-1-ethyl-1H-tetrazol-5-amine
CID 979878
({3-Chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl}methyl)({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-YL)sulfanyl]ethyl})amine
CID 4718616
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718666
N-{3-chloro-5-methoxy-4-[(4-methylbenzyl)oxy]benzyl}-2H-tetrazol-5-amine
CID 17057707
N-[4-(benzyloxy)-3-chloro-5-methoxybenzyl]-4H-1,2,4-triazol-4-amine
CID 4727316
1-butyl-N-(3-chloro-4,5-dimethoxybenzyl)-1H-tetrazol-5-amine
CID 1817980

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine (CID 4725765) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine is CCOc1c(Cl)cc(CNc2nnnn2C)cc1OC.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine?
The InChIKey is XTGODZPBMMWZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-4-20-11-9(13)5-8(6-10(11)19-3)7-14-12-15-16-17-18(12)2/h5-6H,4,7H2,1-3H3,(H,14,15,17).
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine has a molecular weight of 297.75 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine is sourced from PubChem (CID 4725765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).