N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine

C22H26N2O2 — CID 69274191

IUPACN-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine
SMILESCCC(CCc1ccc(Oc2nc3ccccc3o2)cc1)N(C)C1CC1
InChIInChI=1S/C22H26N2O2/c1-3-17(24(2)18-12-13-18)11-8-16-9-14-19(15-10-16)25-22-23-20-6-4-5-7-21(20)26-22/h4-7,9-10,14-15,17-18H,3,8,11-13H2,1-2H3
InChIKeyHRZYMQKKOHZQAL-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.43
Rot. Bonds8

About N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine

N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine (PubChem CID 69274191) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine
PubChem CID69274191
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC NameN-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine
SMILESCCC(CCc1ccc(Oc2nc3ccccc3o2)cc1)N(C)C1CC1
InChIInChI=1S/C22H26N2O2/c1-3-17(24(2)18-12-13-18)11-8-16-9-14-19(15-10-16)25-22-23-20-6-4-5-7-21(20)26-22/h4-7,9-10,14-15,17-18H,3,8,11-13H2,1-2H3
InChIKeyHRZYMQKKOHZQAL-UHFFFAOYSA-N
XLogP5.43
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine?
The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine (CID 69274191) is N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine.
What is the SMILES notation for N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine?
The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine is CCC(CCc1ccc(Oc2nc3ccccc3o2)cc1)N(C)C1CC1.
What is the InChIKey of N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine?
The InChIKey is HRZYMQKKOHZQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-17(24(2)18-12-13-18)11-8-16-9-14-19(15-10-16)25-22-23-20-6-4-5-7-21(20)26-22/h4-7,9-10,14-15,17-18H,3,8,11-13H2,1-2H3.
What are the key properties of N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine?
N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine has a molecular weight of 350.46 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine is sourced from PubChem (CID 69274191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).