2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline

C13H19N5O — CID 64604925

IUPAC2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline
SMILESCOCCC(C)n1nnnc1-c1c(C)cccc1N
InChIInChI=1S/C13H19N5O/c1-9-5-4-6-11(14)12(9)13-15-16-17-18(13)10(2)7-8-19-3/h4-6,10H,7-8,14H2,1-3H3
InChIKeyAVXORJBVRIAKQN-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.83
Rot. Bonds5

About 2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline

2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline (PubChem CID 64604925) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline.

Molecular Properties

Compound Name2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline
PubChem CID64604925
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline
SMILESCOCCC(C)n1nnnc1-c1c(C)cccc1N
InChIInChI=1S/C13H19N5O/c1-9-5-4-6-11(14)12(9)13-15-16-17-18(13)10(2)7-8-19-3/h4-6,10H,7-8,14H2,1-3H3
InChIKeyAVXORJBVRIAKQN-UHFFFAOYSA-N
XLogP1.83
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.83
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-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline
CID 64604109
2-(1-hexan-2-yltetrazol-5-yl)-3-methylaniline
CID 55049972
3-methoxy-2-[1-(5-methylhexan-2-yl)tetrazol-5-yl]aniline
CID 81397001
4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine
CID 64605125
2-(1-butan-2-yltetrazol-5-yl)-3-methoxyaniline
CID 81414304
5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 107874013
2-(1-butan-2-yltetrazol-5-yl)-3-ethoxyaniline
CID 81414386
3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
CID 106010851
3-methyl-2-[1-(3-methyl-2-propan-2-ylbutyl)tetrazol-5-yl]aniline
CID 102907804
3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline
CID 113386681
2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline
CID 61353827
2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine
CID 115550603

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline?
The IUPAC name of 2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline (CID 64604925) is 2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline.
What is the SMILES notation for 2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline?
The canonical SMILES for 2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline is COCCC(C)n1nnnc1-c1c(C)cccc1N.
What is the InChIKey of 2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline?
The InChIKey is AVXORJBVRIAKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-9-5-4-6-11(14)12(9)13-15-16-17-18(13)10(2)7-8-19-3/h4-6,10H,7-8,14H2,1-3H3.
What are the key properties of 2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline?
2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline has a molecular weight of 261.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline is sourced from PubChem (CID 64604925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).