(2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol

C18H22N2O4 — CID 16735536

IUPAC(2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol
SMILESCOc1ccc(N(C)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C)CO)cc1
InChIInChI=1S/C18H22N2O4/c1-13(12-21)18(14-4-6-16(7-5-14)20(22)23)19(2)15-8-10-17(24-3)11-9-15/h4-11,13,18,21H,12H2,1-3H3/t13-,18+/m1/s1
InChIKeyAYXBXACAUHZOKK-ACJLOTCBSA-N
MW330.38 g/mol
LogP3.41
Rot. Bonds7

About (2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol

(2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol (PubChem CID 16735536) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name(2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol
PubChem CID16735536
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol
SMILESCOc1ccc(N(C)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C)CO)cc1
InChIInChI=1S/C18H22N2O4/c1-13(12-21)18(14-4-6-16(7-5-14)20(22)23)19(2)15-8-10-17(24-3)11-9-15/h4-11,13,18,21H,12H2,1-3H3/t13-,18+/m1/s1
InChIKeyAYXBXACAUHZOKK-ACJLOTCBSA-N
XLogP3.41
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

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1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
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(N-ethyl-4-nitroanilino)methanol
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4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
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N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
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N-(1-hydroxypropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 112704729
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane
CID 142550072
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
(2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine
CID 102591337

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol?
The IUPAC name of (2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol (CID 16735536) is (2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol.
What is the SMILES notation for (2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol?
The canonical SMILES for (2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol is COc1ccc(N(C)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C)CO)cc1.
What is the InChIKey of (2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol?
The InChIKey is AYXBXACAUHZOKK-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13(12-21)18(14-4-6-16(7-5-14)20(22)23)19(2)15-8-10-17(24-3)11-9-15/h4-11,13,18,21H,12H2,1-3H3/t13-,18+/m1/s1.
What are the key properties of (2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol?
(2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol has a molecular weight of 330.38 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol is sourced from PubChem (CID 16735536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).