1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine

C21H23F2N3O — CID 144946642

IUPAC1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine
SMILESCCC(C)(Oc1ccc(F)cc1F)c1nc2cc(N)ccc2n1CC1CC1
InChIInChI=1S/C21H23F2N3O/c1-3-21(2,27-19-9-6-14(22)10-16(19)23)20-25-17-11-15(24)7-8-18(17)26(20)12-13-4-5-13/h6-11,13H,3-5,12,24H2,1-2H3
InChIKeyHQRMWODEKZHDMG-UHFFFAOYSA-N
MW371.43 g/mol
LogP5.01
Rot. Bonds6

About 1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine

1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine (PubChem CID 144946642) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine
PubChem CID144946642
Molecular FormulaC21H23F2N3O
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC Name1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine
SMILESCCC(C)(Oc1ccc(F)cc1F)c1nc2cc(N)ccc2n1CC1CC1
InChIInChI=1S/C21H23F2N3O/c1-3-21(2,27-19-9-6-14(22)10-16(19)23)20-25-17-11-15(24)7-8-18(17)26(20)12-13-4-5-13/h6-11,13H,3-5,12,24H2,1-2H3
InChIKeyHQRMWODEKZHDMG-UHFFFAOYSA-N
XLogP5.01
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.43
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine?
The IUPAC name of 1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine (CID 144946642) is 1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine?
The canonical SMILES for 1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine is CCC(C)(Oc1ccc(F)cc1F)c1nc2cc(N)ccc2n1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine?
The InChIKey is HQRMWODEKZHDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O/c1-3-21(2,27-19-9-6-14(22)10-16(19)23)20-25-17-11-15(24)7-8-18(17)26(20)12-13-4-5-13/h6-11,13H,3-5,12,24H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine?
1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine has a molecular weight of 371.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine is sourced from PubChem (CID 144946642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).