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

C13H18ClN5 — CID 64599264

IUPAC2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline
SMILESCC(C)C(C)Cn1nnnc1-c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H18ClN5/c1-8(2)9(3)7-19-13(16-17-18-19)10-4-5-11(14)12(15)6-10/h4-6,8-9H,7,15H2,1-3H3
InChIKeyLFFWKBYZBHTQOJ-UHFFFAOYSA-N
MW279.78 g/mol
LogP2.87
Rot. Bonds4

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

2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline (PubChem CID 64599264) has the molecular formula C13H18ClN5 and a molecular weight of 279.78 g/mol. Its IUPAC name is 2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline
PubChem CID64599264
Molecular FormulaC13H18ClN5
Molecular Weight279.78 g/mol
Exact Mass279.13
IUPAC Name2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline
SMILESCC(C)C(C)Cn1nnnc1-c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H18ClN5/c1-8(2)9(3)7-19-13(16-17-18-19)10-4-5-11(14)12(15)6-10/h4-6,8-9H,7,15H2,1-3H3
InChIKeyLFFWKBYZBHTQOJ-UHFFFAOYSA-N
XLogP2.87
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.78
LogP ≤ 52.87
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-chloro-5-[1-[(2-methylphenyl)methyl]tetrazol-5-yl]aniline
CID 61378377
2,3-dichloro-5-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 55108765
2-chloro-5-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 64642685
2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline
CID 64599453
2-ethoxy-5-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 62694205
2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline
CID 82787385
5-(1-butyltetrazol-5-yl)-2-methylaniline
CID 61351684
2-chloro-5-[1-(2,4-dimethylphenyl)tetrazol-5-yl]aniline
CID 61378528
4-chloro-2-[1-(3-methyl-2-propan-2-ylbutyl)tetrazol-5-yl]aniline
CID 102907782
2-chloro-5-[1-(2-methyloxolan-3-yl)tetrazol-5-yl]aniline
CID 82737556
2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline
CID 81397181
2-chloro-4-[1-(4-methylpentan-2-yl)tetrazol-5-yl]aniline
CID 82786109

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline (CID 64599264) is 2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline is CC(C)C(C)Cn1nnnc1-c1ccc(Cl)c(N)c1.
What is the InChIKey of 2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline?
The InChIKey is LFFWKBYZBHTQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c1-8(2)9(3)7-19-13(16-17-18-19)10-4-5-11(14)12(15)6-10/h4-6,8-9H,7,15H2,1-3H3.
What are the key properties of 2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline?
2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline has a molecular weight of 279.78 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-(2,3-dimethylbutyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 64599264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).