1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid

C21H29NO5 — CID 171992261

IUPAC1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid
SMILESCOc1ccccc1CCNC(C)Cc1ccc(OC)c(OC)c1.O=CO
InChIInChI=1S/C20H27NO3.CH2O2/c1-15(13-16-9-10-19(23-3)20(14-16)24-4)21-12-11-17-7-5-6-8-18(17)22-2;2-1-3/h5-10,14-15,21H,11-13H2,1-4H3;1H,(H,2,3)
InChIKeyBEUKGVXMWLRPHI-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.18
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid

1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid (PubChem CID 171992261) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid
PubChem CID171992261
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid
SMILESCOc1ccccc1CCNC(C)Cc1ccc(OC)c(OC)c1.O=CO
InChIInChI=1S/C20H27NO3.CH2O2/c1-15(13-16-9-10-19(23-3)20(14-16)24-4)21-12-11-17-7-5-6-8-18(17)22-2;2-1-3/h5-10,14-15,21H,11-13H2,1-4H3;1H,(H,2,3)
InChIKeyBEUKGVXMWLRPHI-UHFFFAOYSA-N
XLogP3.18
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)propan-2-amine
CID 119164539
1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine
CID 103910225
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450
N-[2-(2-methoxyphenyl)ethyl]-1-(2-methylphenyl)propan-2-amine
CID 57276686
(2S)-N-[2-(3-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
CID 7446049
2-[2-methoxy-4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]acetamide
CID 17207216
1-(3,4-dimethoxyphenyl)-N-(2-methylsulfinylethyl)propan-2-amine
CID 115720737
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
N-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyphenyl)propan-2-amine
CID 43767012
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propan-2-ol
CID 43499278
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 43201516
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3,3,3-trifluoropropan-1-amine
CID 63225927

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid (CID 171992261) is 1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid is COc1ccccc1CCNC(C)Cc1ccc(OC)c(OC)c1.O=CO.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid?
The InChIKey is BEUKGVXMWLRPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3.CH2O2/c1-15(13-16-9-10-19(23-3)20(14-16)24-4)21-12-11-17-7-5-6-8-18(17)22-2;2-1-3/h5-10,14-15,21H,11-13H2,1-4H3;1H,(H,2,3).
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid?
1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid has a molecular weight of 375.47 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid is sourced from PubChem (CID 171992261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).