2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline

C14H21N5O — CID 103464142

IUPAC2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline
SMILESCCC(C)(C)Cn1nnnc1-c1c(N)cccc1OC
InChIInChI=1S/C14H21N5O/c1-5-14(2,3)9-19-13(16-17-18-19)12-10(15)7-6-8-11(12)20-4/h6-8H,5,9,15H2,1-4H3
InChIKeyAPHPAMVNGRQDTE-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.37
Rot. Bonds5

About 2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline

2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline (PubChem CID 103464142) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline.

Molecular Properties

Compound Name2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline
PubChem CID103464142
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline
SMILESCCC(C)(C)Cn1nnnc1-c1c(N)cccc1OC
InChIInChI=1S/C14H21N5O/c1-5-14(2,3)9-19-13(16-17-18-19)12-10(15)7-6-8-11(12)20-4/h6-8H,5,9,15H2,1-4H3
InChIKeyAPHPAMVNGRQDTE-UHFFFAOYSA-N
XLogP2.37
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-(1-propyltetrazol-5-yl)aniline
CID 81413821
2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methoxyaniline
CID 81414882
2-(1-butan-2-yltetrazol-5-yl)-3-methoxyaniline
CID 81414304
2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline
CID 61377038
3-methoxy-2-[1-(4-methylphenyl)tetrazol-5-yl]aniline
CID 81397886
3-methoxy-2-[1-(5-methylhexan-2-yl)tetrazol-5-yl]aniline
CID 81397001
2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline
CID 81397181
2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline
CID 61353827
2-(1-butan-2-yltetrazol-5-yl)-3-ethoxyaniline
CID 81414386
2-[5-(2,6-dimethoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66043608
3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline
CID 63663648
3-ethoxy-2-[1-(2-methylcyclopropyl)tetrazol-5-yl]aniline
CID 81414886

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline?
The IUPAC name of 2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline (CID 103464142) is 2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline.
What is the SMILES notation for 2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline?
The canonical SMILES for 2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline is CCC(C)(C)Cn1nnnc1-c1c(N)cccc1OC.
What is the InChIKey of 2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline?
The InChIKey is APHPAMVNGRQDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-5-14(2,3)9-19-13(16-17-18-19)12-10(15)7-6-8-11(12)20-4/h6-8H,5,9,15H2,1-4H3.
What are the key properties of 2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline?
2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline has a molecular weight of 275.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline is sourced from PubChem (CID 103464142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).