2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine

C18H22N2O4 — CID 2842584

IUPAC2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCOc1ccc(CCN(C)Cc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H22N2O4/c1-19(13-15-4-7-16(8-5-15)20(21)22)11-10-14-6-9-17(23-2)18(12-14)24-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyJITMSHNCRCKIPJ-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.29
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine

2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 2842584) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID2842584
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCOc1ccc(CCN(C)Cc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H22N2O4/c1-19(13-15-4-7-16(8-5-15)20(21)22)11-10-14-6-9-17(23-2)18(12-14)24-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyJITMSHNCRCKIPJ-UHFFFAOYSA-N
XLogP3.29
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride
CID 70063996
N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-(4-nitrophenyl)acetamide;hydrochloride
CID 139720709
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111241855
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine;hydrochloride
CID 3029793
4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]aniline
CID 10447541
2-(3,4-dimethoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethanamine
CID 23935467
1-(4-chlorophenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylmethanamine
CID 26515521
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-4-nitrobenzamide
CID 9468439
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine (CID 2842584) is 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine is COc1ccc(CCN(C)Cc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is JITMSHNCRCKIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-19(13-15-4-7-16(8-5-15)20(21)22)11-10-14-6-9-17(23-2)18(12-14)24-3/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine has a molecular weight of 330.38 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 2842584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).