4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline

C13H18ClN5 — CID 104829713

IUPAC4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
SMILESCC(n1nnnc1-c1cc(N)ccc1Cl)C(C)(C)C
InChIInChI=1S/C13H18ClN5/c1-8(13(2,3)4)19-12(16-17-18-19)10-7-9(15)5-6-11(10)14/h5-8H,15H2,1-4H3
InChIKeyUVGCAQKPENNQBX-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.18
Rot. Bonds2

About 4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline

4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline (PubChem CID 104829713) has the molecular formula C13H18ClN5 and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
PubChem CID104829713
Molecular FormulaC13H18ClN5
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC Name4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
SMILESCC(n1nnnc1-c1cc(N)ccc1Cl)C(C)(C)C
InChIInChI=1S/C13H18ClN5/c1-8(13(2,3)4)19-12(16-17-18-19)10-7-9(15)5-6-11(10)14/h5-8H,15H2,1-4H3
InChIKeyUVGCAQKPENNQBX-UHFFFAOYSA-N
XLogP3.18
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.18
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

4-chloro-3-(1-hexan-3-yltetrazol-5-yl)aniline
CID 62119532
2,3-dichloro-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
CID 104829748
4-methyl-3-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline
CID 61470520
4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline
CID 113304028
4-chloro-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]aniline
CID 61378928
3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline
CID 61376821
4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline
CID 65499079
2-bromo-5-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
CID 104829750
4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 102807097
4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline
CID 61351469
4-chloro-3-[1-(2,5-dichlorophenyl)tetrazol-5-yl]aniline
CID 61353052
4-chloro-3-(1-pentyltetrazol-5-yl)aniline
CID 61353076

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline?
The IUPAC name of 4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline (CID 104829713) is 4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline is CC(n1nnnc1-c1cc(N)ccc1Cl)C(C)(C)C.
What is the InChIKey of 4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline?
The InChIKey is UVGCAQKPENNQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c1-8(13(2,3)4)19-12(16-17-18-19)10-7-9(15)5-6-11(10)14/h5-8H,15H2,1-4H3.
What are the key properties of 4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline?
4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline has a molecular weight of 279.77 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 104829713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).