4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline

C12H16ClN5O — CID 104765192

IUPAC4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline
SMILESCOC(C)(C)Cn1nnnc1-c1cc(Cl)ccc1N
InChIInChI=1S/C12H16ClN5O/c1-12(2,19-3)7-18-11(15-16-17-18)9-6-8(13)4-5-10(9)14/h4-6H,7,14H2,1-3H3
InChIKeyJFWNBYCICPYYNY-UHFFFAOYSA-N
MW281.75 g/mol
LogP2.00
Rot. Bonds4

About 4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline

4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline (PubChem CID 104765192) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline
PubChem CID104765192
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline
SMILESCOC(C)(C)Cn1nnnc1-c1cc(Cl)ccc1N
InChIInChI=1S/C12H16ClN5O/c1-12(2,19-3)7-18-11(15-16-17-18)9-6-8(13)4-5-10(9)14/h4-6H,7,14H2,1-3H3
InChIKeyJFWNBYCICPYYNY-UHFFFAOYSA-N
XLogP2.00
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 52.00
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

5-chloro-2-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]aniline
CID 114943984
5-chloro-2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]aniline
CID 61376438
2-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-4-methylaniline
CID 114943970
4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline
CID 61351688
4-chloro-2-[1-(3-methyl-2-propan-2-ylbutyl)tetrazol-5-yl]aniline
CID 102907782
4-chloro-2-[1-(2-methoxycyclopentyl)tetrazol-5-yl]aniline
CID 62087386
4-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-3-methoxyaniline
CID 114943980
2-(1-butyltetrazol-5-yl)-5-chloroaniline
CID 61353252
4-chloro-2-[1-(3,5-dimethylcyclohexyl)tetrazol-5-yl]aniline
CID 64733879
4-chloro-2-(1-octan-2-yltetrazol-5-yl)aniline
CID 63463614
3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline
CID 61377800
5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline
CID 61351853

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline (CID 104765192) is 4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline is COC(C)(C)Cn1nnnc1-c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline?
The InChIKey is JFWNBYCICPYYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-12(2,19-3)7-18-11(15-16-17-18)9-6-8(13)4-5-10(9)14/h4-6H,7,14H2,1-3H3.
What are the key properties of 4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline?
4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline has a molecular weight of 281.75 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 104765192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).