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

C12H16ClN5 — CID 61351688

IUPAC4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline
SMILESCC(C)CCn1nnnc1-c1cc(Cl)ccc1N
InChIInChI=1S/C12H16ClN5/c1-8(2)5-6-18-12(15-16-17-18)10-7-9(13)3-4-11(10)14/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyLINFBNFWJSDCSN-UHFFFAOYSA-N
MW265.75 g/mol
LogP2.62
Rot. Bonds4

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

4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline (PubChem CID 61351688) has the molecular formula C12H16ClN5 and a molecular weight of 265.75 g/mol. Its IUPAC name is 4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline
PubChem CID61351688
Molecular FormulaC12H16ClN5
Molecular Weight265.75 g/mol
Exact Mass265.11
IUPAC Name4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline
SMILESCC(C)CCn1nnnc1-c1cc(Cl)ccc1N
InChIInChI=1S/C12H16ClN5/c1-8(2)5-6-18-12(15-16-17-18)10-7-9(13)3-4-11(10)14/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyLINFBNFWJSDCSN-UHFFFAOYSA-N
XLogP2.62
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.75
LogP ≤ 52.62
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-2-[1-(3-methyl-2-propan-2-ylbutyl)tetrazol-5-yl]aniline
CID 102907782
4-chloro-2-[1-(2-methoxy-2-methylpropyl)tetrazol-5-yl]aniline
CID 104765192
4-methoxy-2-[1-(5-methylhexyl)tetrazol-5-yl]aniline
CID 115326829
2-(1-butyltetrazol-5-yl)-5-chloroaniline
CID 61353252
4-chloro-2-(1-octan-2-yltetrazol-5-yl)aniline
CID 63463614
4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541340
4-methyl-2-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline
CID 104765127
4-fluoro-2-(1-propyltetrazol-5-yl)aniline
CID 61376378
5-chloro-2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]aniline
CID 61376438
5-bromo-2-methyl-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline
CID 107873997
3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline
CID 115326818
4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline
CID 63004368

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline (CID 61351688) is 4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline is CC(C)CCn1nnnc1-c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline?
The InChIKey is LINFBNFWJSDCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5/c1-8(2)5-6-18-12(15-16-17-18)10-7-9(13)3-4-11(10)14/h3-4,7-8H,5-6,14H2,1-2H3.
What are the key properties of 4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline?
4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline has a molecular weight of 265.75 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(3-methylbutyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61351688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).