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

C14H20ClN5O — CID 106010846

IUPAC3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
SMILESCC(C)OCCCCn1nnnc1-c1cc(N)cc(Cl)c1
InChIInChI=1S/C14H20ClN5O/c1-10(2)21-6-4-3-5-20-14(17-18-19-20)11-7-12(15)9-13(16)8-11/h7-10H,3-6,16H2,1-2H3
InChIKeyKYCAWLPBHOEGSP-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.78
Rot. Bonds7

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

3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline (PubChem CID 106010846) has the molecular formula C14H20ClN5O and a molecular weight of 309.80 g/mol. Its IUPAC name is 3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
PubChem CID106010846
Molecular FormulaC14H20ClN5O
Molecular Weight309.80 g/mol
Exact Mass309.14
IUPAC Name3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
SMILESCC(C)OCCCCn1nnnc1-c1cc(N)cc(Cl)c1
InChIInChI=1S/C14H20ClN5O/c1-10(2)21-6-4-3-5-20-14(17-18-19-20)11-7-12(15)9-13(16)8-11/h7-10H,3-6,16H2,1-2H3
InChIKeyKYCAWLPBHOEGSP-UHFFFAOYSA-N
XLogP2.78
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline (CID 106010846) is 3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline is CC(C)OCCCCn1nnnc1-c1cc(N)cc(Cl)c1.
What is the InChIKey of 3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline?
The InChIKey is KYCAWLPBHOEGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O/c1-10(2)21-6-4-3-5-20-14(17-18-19-20)11-7-12(15)9-13(16)8-11/h7-10H,3-6,16H2,1-2H3.
What are the key properties of 3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline?
3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline has a molecular weight of 309.80 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 106010846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).