1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol

C18H22N2O5 — CID 2809964

IUPAC1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol
SMILESCOc1ccc(CNCC(O)COc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O5/c1-13-3-8-18(17(9-13)20(22)23)25-12-15(21)11-19-10-14-4-6-16(24-2)7-5-14/h3-9,15,19,21H,10-12H2,1-2H3
InChIKeyGNPWKXORUUWJHX-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.44
Rot. Bonds9

About 1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol

1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol (PubChem CID 2809964) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol
PubChem CID2809964
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol
SMILESCOc1ccc(CNCC(O)COc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O5/c1-13-3-8-18(17(9-13)20(22)23)25-12-15(21)11-19-10-14-4-6-16(24-2)7-5-14/h3-9,15,19,21H,10-12H2,1-2H3
InChIKeyGNPWKXORUUWJHX-UHFFFAOYSA-N
XLogP2.44
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Zami 1305
CID 51665
Ethanol, 2,2'-((4-butoxy-3-nitrobenzyl)imino)di-, hydrochloride
CID 3060242
N-[2-(2-methoxy-6-nitrophenoxy)ethyl]-2-(2-phenylmethoxyphenoxy)ethanamine
CID 52942152
(3R)-3-[(S)-(2-nitrophenoxy)-phenylmethyl]pyrrolidine
CID 71562476
N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]-2-(2-nitrophenoxy)ethanamine
CID 137631359
2-methoxy-5-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 775272
2-Methyl-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propane-1,3-diol
CID 149610749
2-[[4-[(2-Methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propane-1,3-diol
CID 149687313
2-Methyl-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propan-2-ol
CID 149728083
2-[[4-[(2-Methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]ethanol
CID 150469088
3-[[4-[(2-Methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid
CID 150495629
2-[3-[[4-[(2-Methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol
CID 151608912

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol (CID 2809964) is 1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol is COc1ccc(CNCC(O)COc2ccc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol?
The InChIKey is GNPWKXORUUWJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-13-3-8-18(17(9-13)20(22)23)25-12-15(21)11-19-10-14-4-6-16(24-2)7-5-14/h3-9,15,19,21H,10-12H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol?
1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol has a molecular weight of 346.38 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methylamino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 2809964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).