2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline

C14H21N5 — CID 64599453

IUPAC2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline
SMILESCc1cccc(-c2nnnn2CC(C)C(C)C)c1N
InChIInChI=1S/C14H21N5/c1-9(2)11(4)8-19-14(16-17-18-19)12-7-5-6-10(3)13(12)15/h5-7,9,11H,8,15H2,1-4H3
InChIKeyDXHBPRVJJRTAAZ-UHFFFAOYSA-N
MW259.36 g/mol
LogP2.52
Rot. Bonds4

About 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline

2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline (PubChem CID 64599453) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline.

Molecular Properties

Compound Name2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline
PubChem CID64599453
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline
SMILESCc1cccc(-c2nnnn2CC(C)C(C)C)c1N
InChIInChI=1S/C14H21N5/c1-9(2)11(4)8-19-14(16-17-18-19)12-7-5-6-10(3)13(12)15/h5-7,9,11H,8,15H2,1-4H3
InChIKeyDXHBPRVJJRTAAZ-UHFFFAOYSA-N
XLogP2.52
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 61352693
3-methyl-2-[1-(3-methyl-2-propan-2-ylbutyl)tetrazol-5-yl]aniline
CID 102907804
2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline
CID 81397181
2-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 62692080
2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline
CID 64599264
4-fluoro-3-[1-(2-methylpropyl)tetrazol-5-yl]aniline
CID 61377924
2-[1-(dicyclopropylmethyl)tetrazol-5-yl]-6-methylaniline
CID 61482591
2-methyl-6-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline
CID 113485909
2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline
CID 112580492
2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline
CID 107638706
2-[1-(2-methoxycyclopentyl)tetrazol-5-yl]-6-methylaniline
CID 62087389
4-fluoro-2-[1-(3-methyl-2-propan-2-ylbutyl)tetrazol-5-yl]aniline
CID 102907806

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline?
The IUPAC name of 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline (CID 64599453) is 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline.
What is the SMILES notation for 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline?
The canonical SMILES for 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline is Cc1cccc(-c2nnnn2CC(C)C(C)C)c1N.
What is the InChIKey of 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline?
The InChIKey is DXHBPRVJJRTAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-9(2)11(4)8-19-14(16-17-18-19)12-7-5-6-10(3)13(12)15/h5-7,9,11H,8,15H2,1-4H3.
What are the key properties of 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline?
2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline has a molecular weight of 259.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline is sourced from PubChem (CID 64599453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).