1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine

C11H18N6 — CID 79604351

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine
SMILESCCn1c(C)cc(CNCc2nn[nH]n2)c1C
InChIInChI=1S/C11H18N6/c1-4-17-8(2)5-10(9(17)3)6-12-7-11-13-15-16-14-11/h5,12H,4,6-7H2,1-3H3,(H,13,14,15,16)
InChIKeyLWBMXAUPTDTMQV-UHFFFAOYSA-N
MW234.31 g/mol
LogP0.93
Rot. Bonds5

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine (PubChem CID 79604351) has the molecular formula C11H18N6 and a molecular weight of 234.31 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine
PubChem CID79604351
Molecular FormulaC11H18N6
Molecular Weight234.31 g/mol
Exact Mass234.16
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine
SMILESCCn1c(C)cc(CNCc2nn[nH]n2)c1C
InChIInChI=1S/C11H18N6/c1-4-17-8(2)5-10(9(17)3)6-12-7-11-13-15-16-14-11/h5,12H,4,6-7H2,1-3H3,(H,13,14,15,16)
InChIKeyLWBMXAUPTDTMQV-UHFFFAOYSA-N
XLogP0.93
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine (CID 79604351) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine is CCn1c(C)cc(CNCc2nn[nH]n2)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine?
The InChIKey is LWBMXAUPTDTMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6/c1-4-17-8(2)5-10(9(17)3)6-12-7-11-13-15-16-14-11/h5,12H,4,6-7H2,1-3H3,(H,13,14,15,16).
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine has a molecular weight of 234.31 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine is sourced from PubChem (CID 79604351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).