N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid

C22H27NO5 — CID 12807425

IUPACN,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid
SMILESC=CCc1ccccc1OC(CCN(C)C)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO.C2H2O4/c1-4-10-17-13-8-9-14-19(17)22-20(15-16-21(2)3)18-11-6-5-7-12-18;3-1(4)2(5)6/h4-9,11-14,20H,1,10,15-16H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyRDSDZZYGNBOEQS-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.64
Rot. Bonds8

About N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid

N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid (PubChem CID 12807425) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid
PubChem CID12807425
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC NameN,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid
SMILESC=CCc1ccccc1OC(CCN(C)C)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO.C2H2O4/c1-4-10-17-13-8-9-14-19(17)22-20(15-16-21(2)3)18-11-6-5-7-12-18;3-1(4)2(5)6/h4-9,11-14,20H,1,10,15-16H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyRDSDZZYGNBOEQS-UHFFFAOYSA-N
XLogP3.64
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 12807459
[3-[2-(2-hydroxyethyl)phenoxy]-3-phenylpropyl]-methylcarbamic acid
CID 138687817
N,N-dimethyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 2184313
[4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate
CID 67067621
(3R)-3-(2-prop-2-enylphenoxy)butanoic acid
CID 103547954
N,N-dimethyl-3-phenyl-3-(2-phenylmethoxyphenoxy)propan-1-amine
CID 3061511
N-methyl-N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]acetamide
CID 124636638
2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone
CID 121407741
methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate
CID 22954472
2-[[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-methylamino]acetic acid
CID 101120687
1-(2-prop-2-enylphenoxy)propan-1-ol
CID 70371312
methyl 2-(2-prop-2-enylphenoxy)butanoate
CID 59918636

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid?
The IUPAC name of N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid (CID 12807425) is N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid.
What is the SMILES notation for N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid?
The canonical SMILES for N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid is C=CCc1ccccc1OC(CCN(C)C)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid?
The InChIKey is RDSDZZYGNBOEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO.C2H2O4/c1-4-10-17-13-8-9-14-19(17)22-20(15-16-21(2)3)18-11-6-5-7-12-18;3-1(4)2(5)6/h4-9,11-14,20H,1,10,15-16H2,2-3H3;(H,3,4)(H,5,6).
What are the key properties of N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid?
N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid has a molecular weight of 385.46 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid is sourced from PubChem (CID 12807425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).