2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine

C18H22N2O5 — CID 118536028

IUPAC2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1CCNCc1ccccc1OC
InChIInChI=1S/C18H22N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3
InChIKeyTXCKTIBHURMASQ-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.95
Rot. Bonds9

About 2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine

2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine (PubChem CID 118536028) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
PubChem CID118536028
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1CCNCc1ccccc1OC
InChIInChI=1S/C18H22N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3
InChIKeyTXCKTIBHURMASQ-UHFFFAOYSA-N
XLogP2.95
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethoxy-4-nitrophenethylamine
CID 10036637
2,5-Dimethoxy-4-nitroamphetamine
CID 105432
Benzeneethanamine, 2,5-dimethoxy-alpha-methyl-4-nitro-, (alphaR)-
CID 54580952
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline
CID 2852237
1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol
CID 44523467
3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline
CID 52941554
Cambridge id 5569515
CID 2251015
2,5-Dimethoxy-4-nitrophenethylamine hydrochloride
CID 76964615
6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 25111146
2,5-dimethoxy-4-[(E)-2-phenylethenyl]aniline
CID 44318573
1-[(2,5-Dimethoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 1126176
4-(2-Amino-propyl)-2,5-dimethoxy-phenylamine
CID 15284796

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine (CID 118536028) is 2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine is COc1cc([N+](=O)[O-])c(OC)cc1CCNCc1ccccc1OC.
What is the InChIKey of 2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine?
The InChIKey is TXCKTIBHURMASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3.
What are the key properties of 2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine?
2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine has a molecular weight of 346.38 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 118536028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).