N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine

C10H12N6O2 — CID 2829078

IUPACN-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
SMILESCOc1ccc(C=NNc2nn[nH]n2)cc1OC
InChIInChI=1S/C10H12N6O2/c1-17-8-4-3-7(5-9(8)18-2)6-11-12-10-13-15-16-14-10/h3-6H,1-2H3,(H2,12,13,14,15,16)
InChIKeyMUKQQHDEPPQVCB-UHFFFAOYSA-N
MW248.25 g/mol
LogP0.66
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine

N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine (PubChem CID 2829078) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
PubChem CID2829078
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC NameN-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
SMILESCOc1ccc(C=NNc2nn[nH]n2)cc1OC
InChIInChI=1S/C10H12N6O2/c1-17-8-4-3-7(5-9(8)18-2)6-11-12-10-13-15-16-14-10/h3-6H,1-2H3,(H2,12,13,14,15,16)
InChIKeyMUKQQHDEPPQVCB-UHFFFAOYSA-N
XLogP0.66
TPSA97.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 19617455
[2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate
CID 6065646
2-chloro-6-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenol
CID 136742487
N-[(4-ethylphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 4153256
N-[(Z)-(4-chlorophenyl)methylideneamino]-2H-tetrazol-5-amine
CID 7188525
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338271
N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 4670624
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine
CID 5035855
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 5163998
N-[(3,4-dimethoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine
CID 2846735
3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine
CID 135514971
5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17048642

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine (CID 2829078) is N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine is COc1ccc(C=NNc2nn[nH]n2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
The InChIKey is MUKQQHDEPPQVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-17-8-4-3-7(5-9(8)18-2)6-11-12-10-13-15-16-14-10/h3-6H,1-2H3,(H2,12,13,14,15,16).
What are the key properties of N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine has a molecular weight of 248.25 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine is sourced from PubChem (CID 2829078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).