N-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine

C23H30N2O2 — CID 71228180

IUPACN-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine
SMILESCCCN(CCCc1ccc(Oc2nc3ccccc3o2)cc1)C(C)CC
InChIInChI=1S/C23H30N2O2/c1-4-16-25(18(3)5-2)17-8-9-19-12-14-20(15-13-19)26-23-24-21-10-6-7-11-22(21)27-23/h6-7,10-15,18H,4-5,8-9,16-17H2,1-3H3
InChIKeyVYBWTCGNPFMAIO-UHFFFAOYSA-N
MW366.51 g/mol
LogP6.06
Rot. Bonds10

About N-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine

N-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine (PubChem CID 71228180) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine.

Molecular Properties

Compound NameN-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine
PubChem CID71228180
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC NameN-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine
SMILESCCCN(CCCc1ccc(Oc2nc3ccccc3o2)cc1)C(C)CC
InChIInChI=1S/C23H30N2O2/c1-4-16-25(18(3)5-2)17-8-9-19-12-14-20(15-13-19)26-23-24-21-10-6-7-11-22(21)27-23/h6-7,10-15,18H,4-5,8-9,16-17H2,1-3H3
InChIKeyVYBWTCGNPFMAIO-UHFFFAOYSA-N
XLogP6.06
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine?
The IUPAC name of N-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine (CID 71228180) is N-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine.
What is the SMILES notation for N-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine?
The canonical SMILES for N-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine is CCCN(CCCc1ccc(Oc2nc3ccccc3o2)cc1)C(C)CC.
What is the InChIKey of N-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine?
The InChIKey is VYBWTCGNPFMAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-4-16-25(18(3)5-2)17-8-9-19-12-14-20(15-13-19)26-23-24-21-10-6-7-11-22(21)27-23/h6-7,10-15,18H,4-5,8-9,16-17H2,1-3H3.
What are the key properties of N-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine?
N-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine has a molecular weight of 366.51 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,3-benzoxazol-2-yloxy)phenyl]propyl]-N-propylbutan-2-amine is sourced from PubChem (CID 71228180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).