4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline

C24H34N2O2 — CID 71104430

IUPAC4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline
SMILESCCCC1CN(CCCNc2ccc(C[C@@H](C)OC)cc2)c2ccccc2O1
InChIInChI=1S/C24H34N2O2/c1-4-8-22-18-26(23-9-5-6-10-24(23)28-22)16-7-15-25-21-13-11-20(12-14-21)17-19(2)27-3/h5-6,9-14,19,22,25H,4,7-8,15-18H2,1-3H3/t19-,22?/m1/s1
InChIKeyVFRBJUWJPNSIAV-LCQOSCCDSA-N
MW382.55 g/mol
LogP5.13
Rot. Bonds10

About 4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline

4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline (PubChem CID 71104430) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline.

Molecular Properties

Compound Name4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline
PubChem CID71104430
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline
SMILESCCCC1CN(CCCNc2ccc(C[C@@H](C)OC)cc2)c2ccccc2O1
InChIInChI=1S/C24H34N2O2/c1-4-8-22-18-26(23-9-5-6-10-24(23)28-22)16-7-15-25-21-13-11-20(12-14-21)17-19(2)27-3/h5-6,9-14,19,22,25H,4,7-8,15-18H2,1-3H3/t19-,22?/m1/s1
InChIKeyVFRBJUWJPNSIAV-LCQOSCCDSA-N
XLogP5.13
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.13
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 4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline?
The IUPAC name of 4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline (CID 71104430) is 4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline.
What is the SMILES notation for 4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline?
The canonical SMILES for 4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline is CCCC1CN(CCCNc2ccc(C[C@@H](C)OC)cc2)c2ccccc2O1.
What is the InChIKey of 4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline?
The InChIKey is VFRBJUWJPNSIAV-LCQOSCCDSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-4-8-22-18-26(23-9-5-6-10-24(23)28-22)16-7-15-25-21-13-11-20(12-14-21)17-19(2)27-3/h5-6,9-14,19,22,25H,4,7-8,15-18H2,1-3H3/t19-,22?/m1/s1.
What are the key properties of 4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline?
4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline has a molecular weight of 382.55 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-methoxypropyl]-N-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]aniline is sourced from PubChem (CID 71104430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).