4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine

C29H36N2O3 — CID 10551930

IUPAC4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine
SMILESCOc1ccc(CCNCCCCC2CN(Cc3ccccc3)c3ccccc3O2)cc1OC
InChIInChI=1S/C29H36N2O3/c1-32-28-16-15-23(20-29(28)33-2)17-19-30-18-9-8-12-25-22-31(21-24-10-4-3-5-11-24)26-13-6-7-14-27(26)34-25/h3-7,10-11,13-16,20,25,30H,8-9,12,17-19,21-22H2,1-2H3
InChIKeyPAHAMFYIPSIRLN-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.47
Rot. Bonds12

About 4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine

4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine (PubChem CID 10551930) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine
PubChem CID10551930
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine
SMILESCOc1ccc(CCNCCCCC2CN(Cc3ccccc3)c3ccccc3O2)cc1OC
InChIInChI=1S/C29H36N2O3/c1-32-28-16-15-23(20-29(28)33-2)17-19-30-18-9-8-12-25-22-31(21-24-10-4-3-5-11-24)26-13-6-7-14-27(26)34-25/h3-7,10-11,13-16,20,25,30H,8-9,12,17-19,21-22H2,1-2H3
InChIKeyPAHAMFYIPSIRLN-UHFFFAOYSA-N
XLogP5.47
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine?
The IUPAC name of 4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine (CID 10551930) is 4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine.
What is the SMILES notation for 4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine?
The canonical SMILES for 4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine is COc1ccc(CCNCCCCC2CN(Cc3ccccc3)c3ccccc3O2)cc1OC.
What is the InChIKey of 4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine?
The InChIKey is PAHAMFYIPSIRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-32-28-16-15-23(20-29(28)33-2)17-19-30-18-9-8-12-25-22-31(21-24-10-4-3-5-11-24)26-13-6-7-14-27(26)34-25/h3-7,10-11,13-16,20,25,30H,8-9,12,17-19,21-22H2,1-2H3.
What are the key properties of 4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine?
4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine has a molecular weight of 460.62 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 10551930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).