N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine

C17H17ClN6O4 — CID 122193696

IUPACN-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
SMILESCCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17ClN6O4/c1-2-27-15-8-12(9-19-17-20-22-23-21-17)7-14(18)16(15)28-10-11-3-5-13(6-4-11)24(25)26/h3-8H,2,9-10H2,1H3,(H2,19,20,21,22,23)
InChIKeyWLTWEMBDAMLNHS-UHFFFAOYSA-N
MW404.81 g/mol
LogP3.35
Rot. Bonds9

About N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine

N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine (PubChem CID 122193696) has the molecular formula C17H17ClN6O4 and a molecular weight of 404.81 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
PubChem CID122193696
Molecular FormulaC17H17ClN6O4
Molecular Weight404.81 g/mol
Exact Mass404.10
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
SMILESCCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17ClN6O4/c1-2-27-15-8-12(9-19-17-20-22-23-21-17)7-14(18)16(15)28-10-11-3-5-13(6-4-11)24(25)26/h3-8H,2,9-10H2,1H3,(H2,19,20,21,22,23)
InChIKeyWLTWEMBDAMLNHS-UHFFFAOYSA-N
XLogP3.35
TPSA128.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717829
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126119651
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 17057697
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722314
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126122048
N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126119182
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126123675
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126122993
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125539
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126115684
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717706
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126116419

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine (CID 122193696) is N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine is CCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The InChIKey is WLTWEMBDAMLNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O4/c1-2-27-15-8-12(9-19-17-20-22-23-21-17)7-14(18)16(15)28-10-11-3-5-13(6-4-11)24(25)26/h3-8H,2,9-10H2,1H3,(H2,19,20,21,22,23).
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine has a molecular weight of 404.81 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine is sourced from PubChem (CID 122193696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).