N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine

C13H19N5O2 — CID 62737780

IUPACN-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H19N5O2/c1-4-7-14-9-13-15-16-17-18(13)10-5-6-11(19-2)12(8-10)20-3/h5-6,8,14H,4,7,9H2,1-3H3
InChIKeyNRZQKZMOJRVTDF-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.18
Rot. Bonds7

About N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine

N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine (PubChem CID 62737780) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine
PubChem CID62737780
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC NameN-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H19N5O2/c1-4-7-14-9-13-15-16-17-18(13)10-5-6-11(19-2)12(8-10)20-3/h5-6,8,14H,4,7,9H2,1-3H3
InChIKeyNRZQKZMOJRVTDF-UHFFFAOYSA-N
XLogP1.18
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-methoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737927
N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 55109003
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine
CID 62737745
N-[[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62737032
N-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62881535
N-[[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]methyl]ethanamine
CID 62736103
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17333385
N-[[1-(4-iodophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 55109241
N-[[1-(2,6-diethylphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737958
N-[[1-(5-fluoro-2-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62735534
2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17333348
N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 65473404

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine (CID 62737780) is N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine is CCCNCc1nnnn1-c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine?
The InChIKey is NRZQKZMOJRVTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-4-7-14-9-13-15-16-17-18(13)10-5-6-11(19-2)12(8-10)20-3/h5-6,8,14H,4,7,9H2,1-3H3.
What are the key properties of N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine?
N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine has a molecular weight of 277.33 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62737780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).