2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid

C12H15N5O2 — CID 115352922

IUPAC2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid
SMILESCCC(Nc1ccc(C)c(-n2cnnn2)c1)C(=O)O
InChIInChI=1S/C12H15N5O2/c1-3-10(12(18)19)14-9-5-4-8(2)11(6-9)17-7-13-15-16-17/h4-7,10,14H,3H2,1-2H3,(H,18,19)
InChIKeyAFEZSPDAGBVOCT-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.25
Rot. Bonds5

About 2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid

2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid (PubChem CID 115352922) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid.

Molecular Properties

Compound Name2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid
PubChem CID115352922
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid
SMILESCCC(Nc1ccc(C)c(-n2cnnn2)c1)C(=O)O
InChIInChI=1S/C12H15N5O2/c1-3-10(12(18)19)14-9-5-4-8(2)11(6-9)17-7-13-15-16-17/h4-7,10,14H,3H2,1-2H3,(H,18,19)
InChIKeyAFEZSPDAGBVOCT-UHFFFAOYSA-N
XLogP1.25
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-2-methyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]propanamide
CID 62728665
N-(1-cyclopropylpropyl)-4-methyl-3-(tetrazol-1-yl)aniline
CID 64920339
ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate
CID 50776937
N-[4-methyl-3-(tetrazol-1-yl)phenyl]-2,2-diphenylacetamide
CID 39226018
2-methyl-3-[4-methyl-3-(tetrazol-1-yl)anilino]butan-2-ol
CID 65338038
2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569427
1,1-dimethyl-3-[4-methyl-3-(tetrazol-1-yl)phenyl]urea
CID 47033827
3-chloro-2,2-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]propanamide
CID 63678479
4-methyl-N-pentyl-3-(tetrazol-1-yl)aniline
CID 43738043
4-tert-butyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]benzamide
CID 855944
4-amino-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide;hydrochloride
CID 119287688
N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline
CID 55231877

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid?
The IUPAC name of 2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid (CID 115352922) is 2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid.
What is the SMILES notation for 2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid?
The canonical SMILES for 2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid is CCC(Nc1ccc(C)c(-n2cnnn2)c1)C(=O)O.
What is the InChIKey of 2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid?
The InChIKey is AFEZSPDAGBVOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-3-10(12(18)19)14-9-5-4-8(2)11(6-9)17-7-13-15-16-17/h4-7,10,14H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid?
2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid is sourced from PubChem (CID 115352922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).