N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine

C13H20N6 — CID 143576918

IUPACN'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine
SMILESCc1cccc(-n2nnc(C(C)NCCCN)n2)c1
InChIInChI=1S/C13H20N6/c1-10-5-3-6-12(9-10)19-17-13(16-18-19)11(2)15-8-4-7-14/h3,5-6,9,11,15H,4,7-8,14H2,1-2H3
InChIKeyFIANWQJSIMJWAU-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.97
Rot. Bonds6

About N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine

N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine (PubChem CID 143576918) has the molecular formula C13H20N6 and a molecular weight of 260.34 g/mol. Its IUPAC name is N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine
PubChem CID143576918
Molecular FormulaC13H20N6
Molecular Weight260.34 g/mol
Exact Mass260.17
IUPAC NameN'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine
SMILESCc1cccc(-n2nnc(C(C)NCCCN)n2)c1
InChIInChI=1S/C13H20N6/c1-10-5-3-6-12(9-10)19-17-13(16-18-19)11(2)15-8-4-7-14/h3,5-6,9,11,15H,4,7-8,14H2,1-2H3
InChIKeyFIANWQJSIMJWAU-UHFFFAOYSA-N
XLogP0.97
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine
CID 117210731
5-ethyl-2-(3-methylphenyl)tetrazole
CID 143793801
2-[2-(3-methylphenyl)tetrazol-5-yl]acetic acid
CID 82285362
5-methyl-2-(3-methylphenyl)benzotriazole
CID 57226885
N'-[1-(2-methylphenyl)ethyl]propane-1,3-diamine
CID 60889520
1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one
CID 68515775
4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 68513201
[5-methyl-1-(3-methylphenyl)pyrazol-3-yl]methanamine
CID 82076540
2-[3-(3-methylphenyl)imidazol-4-yl]propan-1-amine
CID 83886796
N'-[1-(3-methylphenyl)-5-phenylpyrazol-4-yl]ethane-1,2-diamine
CID 117210689
3-[5-bromo-1-(3-methylphenyl)pyrazol-4-yl]propan-1-amine
CID 115053250
[1-(3-methylphenyl)-5-propan-2-ylpyrazol-3-yl]methanamine
CID 82081655

Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine?
The IUPAC name of N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine (CID 143576918) is N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine?
The canonical SMILES for N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine is Cc1cccc(-n2nnc(C(C)NCCCN)n2)c1.
What is the InChIKey of N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine?
The InChIKey is FIANWQJSIMJWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6/c1-10-5-3-6-12(9-10)19-17-13(16-18-19)11(2)15-8-4-7-14/h3,5-6,9,11,15H,4,7-8,14H2,1-2H3.
What are the key properties of N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine?
N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine has a molecular weight of 260.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine is sourced from PubChem (CID 143576918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).