[1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate

C23H29NO2 — CID 69458866

IUPAC[1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate
SMILESCCC(=O)OC1(Cc2ccccc2)c2ccccc2CCC1CN(C)C
InChIInChI=1S/C23H29NO2/c1-4-22(25)26-23(16-18-10-6-5-7-11-18)20(17-24(2)3)15-14-19-12-8-9-13-21(19)23/h5-13,20H,4,14-17H2,1-3H3
InChIKeyONCSOGCUZXTJCV-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.20
Rot. Bonds6

About [1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate

[1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate (PubChem CID 69458866) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is [1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate.

Molecular Properties

Compound Name[1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate
PubChem CID69458866
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name[1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate
SMILESCCC(=O)OC1(Cc2ccccc2)c2ccccc2CCC1CN(C)C
InChIInChI=1S/C23H29NO2/c1-4-22(25)26-23(16-18-10-6-5-7-11-18)20(17-24(2)3)15-14-19-12-8-9-13-21(19)23/h5-13,20H,4,14-17H2,1-3H3
InChIKeyONCSOGCUZXTJCV-UHFFFAOYSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate?
The IUPAC name of [1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate (CID 69458866) is [1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate.
What is the SMILES notation for [1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate?
The canonical SMILES for [1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate is CCC(=O)OC1(Cc2ccccc2)c2ccccc2CCC1CN(C)C.
What is the InChIKey of [1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate?
The InChIKey is ONCSOGCUZXTJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-4-22(25)26-23(16-18-10-6-5-7-11-18)20(17-24(2)3)15-14-19-12-8-9-13-21(19)23/h5-13,20H,4,14-17H2,1-3H3.
What are the key properties of [1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate?
[1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate has a molecular weight of 351.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-yl] propanoate is sourced from PubChem (CID 69458866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).