N-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine

C28H32N2O2 — CID 15389015

IUPACN-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine
SMILESc1ccc(CCCCCCNCCOCc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C28H32N2O2/c1(4-10-23-11-5-3-6-12-23)2-9-19-29-20-21-31-22-24-15-17-25(18-16-24)28-30-26-13-7-8-14-27(26)32-28/h3,5-8,11-18,29H,1-2,4,9-10,19-22H2
InChIKeyRUSAWHNPKHJQSV-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.40
Rot. Bonds13

About N-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine

N-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine (PubChem CID 15389015) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine.

Molecular Properties

Compound NameN-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine
PubChem CID15389015
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC NameN-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine
SMILESc1ccc(CCCCCCNCCOCc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C28H32N2O2/c1(4-10-23-11-5-3-6-12-23)2-9-19-29-20-21-31-22-24-15-17-25(18-16-24)28-30-26-13-7-8-14-27(26)32-28/h3,5-8,11-18,29H,1-2,4,9-10,19-22H2
InChIKeyRUSAWHNPKHJQSV-UHFFFAOYSA-N
XLogP6.40
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.40
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-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine?
The IUPAC name of N-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine (CID 15389015) is N-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine.
What is the SMILES notation for N-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine?
The canonical SMILES for N-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine is c1ccc(CCCCCCNCCOCc2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of N-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine?
The InChIKey is RUSAWHNPKHJQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1(4-10-23-11-5-3-6-12-23)2-9-19-29-20-21-31-22-24-15-17-25(18-16-24)28-30-26-13-7-8-14-27(26)32-28/h3,5-8,11-18,29H,1-2,4,9-10,19-22H2.
What are the key properties of N-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine?
N-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine has a molecular weight of 428.58 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine is sourced from PubChem (CID 15389015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).