3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline

C15H23N5O — CID 106010851

IUPAC3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
SMILESCc1cccc(N)c1-c1nnnn1CCCCOC(C)C
InChIInChI=1S/C15H23N5O/c1-11(2)21-10-5-4-9-20-15(17-18-19-20)14-12(3)7-6-8-13(14)16/h6-8,11H,4-5,9-10,16H2,1-3H3
InChIKeyOWNMQWVHFCGDFY-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.44
Rot. Bonds7

About 3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline

3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline (PubChem CID 106010851) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
PubChem CID106010851
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
SMILESCc1cccc(N)c1-c1nnnn1CCCCOC(C)C
InChIInChI=1S/C15H23N5O/c1-11(2)21-10-5-4-9-20-15(17-18-19-20)14-12(3)7-6-8-13(14)16/h6-8,11H,4-5,9-10,16H2,1-3H3
InChIKeyOWNMQWVHFCGDFY-UHFFFAOYSA-N
XLogP2.44
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.44
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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Related Compounds

3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
CID 115521943
2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline
CID 61353827
3-methyl-2-[1-(3-methyl-2-propan-2-ylbutyl)tetrazol-5-yl]aniline
CID 102907804
3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
CID 106010846
3-fluoro-4-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
CID 106010868
2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline
CID 61377038
2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline
CID 64604925
3-chloro-2-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
CID 63662561
2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline
CID 61351467
2-(1-hexan-2-yltetrazol-5-yl)-3-methylaniline
CID 55049972
3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline
CID 63663648
4-methyl-2-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline
CID 104765127

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline (CID 106010851) is 3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline is Cc1cccc(N)c1-c1nnnn1CCCCOC(C)C.
What is the InChIKey of 3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline?
The InChIKey is OWNMQWVHFCGDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c1-11(2)21-10-5-4-9-20-15(17-18-19-20)14-12(3)7-6-8-13(14)16/h6-8,11H,4-5,9-10,16H2,1-3H3.
What are the key properties of 3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline?
3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline has a molecular weight of 289.38 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 106010851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).