N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine

C16H17N7O3 — CID 133412433

IUPACN-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
SMILESCOc1cc(NCCNc2nnnn2-c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N7O3/c1-26-15-11-12(7-8-14(15)23(24)25)17-9-10-18-16-19-20-21-22(16)13-5-3-2-4-6-13/h2-8,11,17H,9-10H2,1H3,(H,18,19,21)
InChIKeyIGCGLQPDMXAXLN-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.10
Rot. Bonds8

About N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine

N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine (PubChem CID 133412433) has the molecular formula C16H17N7O3 and a molecular weight of 355.36 g/mol. Its IUPAC name is N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
PubChem CID133412433
Molecular FormulaC16H17N7O3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC NameN-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
SMILESCOc1cc(NCCNc2nnnn2-c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N7O3/c1-26-15-11-12(7-8-14(15)23(24)25)17-9-10-18-16-19-20-21-22(16)13-5-3-2-4-6-13/h2-8,11,17H,9-10H2,1H3,(H,18,19,21)
InChIKeyIGCGLQPDMXAXLN-UHFFFAOYSA-N
XLogP2.10
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol
CID 133495818
N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
CID 75379724
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
CID 63671189
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
N'-(1-phenyltetrazol-5-yl)propane-1,3-diamine
CID 24707793
N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline
CID 65231944

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine?
The IUPAC name of N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine (CID 133412433) is N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine?
The canonical SMILES for N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine is COc1cc(NCCNc2nnnn2-c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine?
The InChIKey is IGCGLQPDMXAXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O3/c1-26-15-11-12(7-8-14(15)23(24)25)17-9-10-18-16-19-20-21-22(16)13-5-3-2-4-6-13/h2-8,11,17H,9-10H2,1H3,(H,18,19,21).
What are the key properties of N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine?
N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine has a molecular weight of 355.36 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 133412433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).