N-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine

C22H26N2O2 — CID 67308562

IUPACN-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine
SMILESCCCNCC1(CCc2ccc(Oc3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C22H26N2O2/c1-2-15-23-16-22(13-14-22)12-11-17-7-9-18(10-8-17)25-21-24-19-5-3-4-6-20(19)26-21/h3-10,23H,2,11-16H2,1H3
InChIKeyFIWFPBASVQSKOZ-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.33
Rot. Bonds9

About N-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine

N-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine (PubChem CID 67308562) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine
PubChem CID67308562
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC NameN-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine
SMILESCCCNCC1(CCc2ccc(Oc3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C22H26N2O2/c1-2-15-23-16-22(13-14-22)12-11-17-7-9-18(10-8-17)25-21-24-19-5-3-4-6-20(19)26-21/h3-10,23H,2,11-16H2,1H3
InChIKeyFIWFPBASVQSKOZ-UHFFFAOYSA-N
XLogP5.33
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine (CID 67308562) is N-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine is CCCNCC1(CCc2ccc(Oc3nc4ccccc4o3)cc2)CC1.
What is the InChIKey of N-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine?
The InChIKey is FIWFPBASVQSKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-15-23-16-22(13-14-22)12-11-17-7-9-18(10-8-17)25-21-24-19-5-3-4-6-20(19)26-21/h3-10,23H,2,11-16H2,1H3.
What are the key properties of N-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine?
N-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine has a molecular weight of 350.46 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenyl]ethyl]cyclopropyl]methyl]propan-1-amine is sourced from PubChem (CID 67308562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).