4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline

C14H17N3O — CID 43722486

IUPAC4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline
SMILESc1ncc(-c2ccc(NCC3CCOC3)cc2)[nH]1
InChIInChI=1S/C14H17N3O/c1-3-13(16-7-11-5-6-18-9-11)4-2-12(1)14-8-15-10-17-14/h1-4,8,10-11,16H,5-7,9H2,(H,15,17)
InChIKeyBTHAOKKZOUJJEF-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.53
Rot. Bonds4

About 4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline

4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline (PubChem CID 43722486) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline
PubChem CID43722486
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline
SMILESc1ncc(-c2ccc(NCC3CCOC3)cc2)[nH]1
InChIInChI=1S/C14H17N3O/c1-3-13(16-7-11-5-6-18-9-11)4-2-12(1)14-8-15-10-17-14/h1-4,8,10-11,16H,5-7,9H2,(H,15,17)
InChIKeyBTHAOKKZOUJJEF-UHFFFAOYSA-N
XLogP2.53
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline (CID 43722486) is 4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline is c1ncc(-c2ccc(NCC3CCOC3)cc2)[nH]1.
What is the InChIKey of 4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is BTHAOKKZOUJJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-3-13(16-7-11-5-6-18-9-11)4-2-12(1)14-8-15-10-17-14/h1-4,8,10-11,16H,5-7,9H2,(H,15,17).
What are the key properties of 4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline?
4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 243.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 43722486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).