4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline

C14H21N5O — CID 82946463

IUPAC4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
SMILESCCCOCCCn1nnnc1-c1cc(N)ccc1C
InChIInChI=1S/C14H21N5O/c1-3-8-20-9-4-7-19-14(16-17-18-19)13-10-12(15)6-5-11(13)2/h5-6,10H,3-4,7-9,15H2,1-2H3
InChIKeyOMGHOXQOFFCOJO-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.05
Rot. Bonds7

About 4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline

4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline (PubChem CID 82946463) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
PubChem CID82946463
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
SMILESCCCOCCCn1nnnc1-c1cc(N)ccc1C
InChIInChI=1S/C14H21N5O/c1-3-8-20-9-4-7-19-14(16-17-18-19)13-10-12(15)6-5-11(13)2/h5-6,10H,3-4,7-9,15H2,1-2H3
InChIKeyOMGHOXQOFFCOJO-UHFFFAOYSA-N
XLogP2.05
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline (CID 82946463) is 4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline is CCCOCCCn1nnnc1-c1cc(N)ccc1C.
What is the InChIKey of 4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline?
The InChIKey is OMGHOXQOFFCOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-3-8-20-9-4-7-19-14(16-17-18-19)13-10-12(15)6-5-11(13)2/h5-6,10H,3-4,7-9,15H2,1-2H3.
What are the key properties of 4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline?
4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline has a molecular weight of 275.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 82946463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).