N,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid

C22H25NO5S — CID 19830119

IUPACN,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid
SMILESCc1ccsc1C(CCN(C)C)Oc1cccc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C20H23NOS.C2H2O4/c1-15-12-14-23-20(15)19(11-13-21(2)3)22-18-10-6-8-16-7-4-5-9-17(16)18;3-1(4)2(5)6/h4-10,12,14,19H,11,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJWPAPHAJVOODLY-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.44
Rot. Bonds6

About N,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid

N,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid (PubChem CID 19830119) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is N,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid
PubChem CID19830119
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC NameN,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid
SMILESCc1ccsc1C(CCN(C)C)Oc1cccc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C20H23NOS.C2H2O4/c1-15-12-14-23-20(15)19(11-13-21(2)3)22-18-10-6-8-16-7-4-5-9-17(16)18;3-1(4)2(5)6/h4-10,12,14,19H,11,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJWPAPHAJVOODLY-UHFFFAOYSA-N
XLogP4.44
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid?
The IUPAC name of N,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid (CID 19830119) is N,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid.
What is the SMILES notation for N,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid?
The canonical SMILES for N,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid is Cc1ccsc1C(CCN(C)C)Oc1cccc2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid?
The InChIKey is JWPAPHAJVOODLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS.C2H2O4/c1-15-12-14-23-20(15)19(11-13-21(2)3)22-18-10-6-8-16-7-4-5-9-17(16)18;3-1(4)2(5)6/h4-10,12,14,19H,11,13H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid?
N,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid has a molecular weight of 415.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine;oxalic acid is sourced from PubChem (CID 19830119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).