4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline

C14H20N4O — CID 82222473

IUPAC4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline
SMILESCC(C)c1cnnn1CCCOc1ccc(N)cc1
InChIInChI=1S/C14H20N4O/c1-11(2)14-10-16-17-18(14)8-3-9-19-13-6-4-12(15)5-7-13/h4-7,10-11H,3,8-9,15H2,1-2H3
InChIKeyXRWQMTAUASVCGS-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.45
Rot. Bonds6

About 4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline

4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline (PubChem CID 82222473) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline.

Molecular Properties

Compound Name4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline
PubChem CID82222473
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline
SMILESCC(C)c1cnnn1CCCOc1ccc(N)cc1
InChIInChI=1S/C14H20N4O/c1-11(2)14-10-16-17-18(14)8-3-9-19-13-6-4-12(15)5-7-13/h4-7,10-11H,3,8-9,15H2,1-2H3
InChIKeyXRWQMTAUASVCGS-UHFFFAOYSA-N
XLogP2.45
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline
CID 82222471
4-[2-(5-tert-butyltriazol-1-yl)ethoxy]aniline
CID 82222387
4-[4-(triazol-1-yl)butoxy]aniline
CID 143536159
(4-butoxyphenyl)-(3-methyltriazol-4-yl)methanamine
CID 105184703
4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline
CID 62774979
2-[3-(4-aminophenoxy)propyl]-5-(dimethylamino)pyridazin-3-one
CID 114393508
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
4-[3-(5-pyridin-3-yltetrazol-1-yl)propoxy]aniline
CID 84759851
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline
CID 43366334
4-[2-(2-methylbutylsulfanyl)ethoxy]aniline
CID 107748817

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline?
The IUPAC name of 4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline (CID 82222473) is 4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline.
What is the SMILES notation for 4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline?
The canonical SMILES for 4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline is CC(C)c1cnnn1CCCOc1ccc(N)cc1.
What is the InChIKey of 4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline?
The InChIKey is XRWQMTAUASVCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-11(2)14-10-16-17-18(14)8-3-9-19-13-6-4-12(15)5-7-13/h4-7,10-11H,3,8-9,15H2,1-2H3.
What are the key properties of 4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline?
4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline has a molecular weight of 260.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline is sourced from PubChem (CID 82222473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).