(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol

C12H18N2O4 — CID 63371360

IUPAC(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
SMILESCOCCN(C)c1ccc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-9(15)10-4-5-11(12(8-10)14(16)17)13(2)6-7-18-3/h4-5,8-9,15H,6-7H2,1-3H3/t9-/m1/s1
InChIKeyJPAJXEQSRJQYNM-SECBINFHSA-N
MW254.29 g/mol
LogP1.73
Rot. Bonds6

About (1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol

(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol (PubChem CID 63371360) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
PubChem CID63371360
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
SMILESCOCCN(C)c1ccc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-9(15)10-4-5-11(12(8-10)14(16)17)13(2)6-7-18-3/h4-5,8-9,15H,6-7H2,1-3H3/t9-/m1/s1
InChIKeyJPAJXEQSRJQYNM-SECBINFHSA-N
XLogP1.73
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163
(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 82951161
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
N-(2-methoxyethyl)-N,4-dimethyl-2-nitroaniline
CID 143918275
(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol
CID 79009451
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
(1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol
CID 104869735
4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 107081170
(1R)-1-[3-chloro-4-[2-methoxyethyl(methyl)amino]phenyl]ethanol
CID 63371408
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol (CID 63371360) is (1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol is COCCN(C)c1ccc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is JPAJXEQSRJQYNM-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(15)10-4-5-11(12(8-10)14(16)17)13(2)6-7-18-3/h4-5,8-9,15H,6-7H2,1-3H3/t9-/m1/s1.
What are the key properties of (1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol?
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 254.29 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 63371360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).