(1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol

C13H18N2O4 — CID 82743094

IUPAC(1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)C2CCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-9(16)10-3-4-12(13(7-10)15(17)18)14(2)11-5-6-19-8-11/h3-4,7,9,11,16H,5-6,8H2,1-2H3/t9-,11?/m0/s1
InChIKeyGJPMETVLAMCYQZ-FTNKSUMCSA-N
MW266.30 g/mol
LogP1.87
Rot. Bonds4

About (1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol

(1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol (PubChem CID 82743094) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol
PubChem CID82743094
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)C2CCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-9(16)10-3-4-12(13(7-10)15(17)18)14(2)11-5-6-19-8-11/h3-4,7,9,11,16H,5-6,8H2,1-2H3/t9-,11?/m0/s1
InChIKeyGJPMETVLAMCYQZ-FTNKSUMCSA-N
XLogP1.87
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.87
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

1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol
CID 82741897
(E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 82730452
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
1-[4-[methyl(pentan-2-yl)amino]-3-nitrophenyl]ethanol
CID 43572330
(1R)-1-[4-[cyclopropylmethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 63372607
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid
CID 82740438
(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 63955404

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol (CID 82743094) is (1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol is C[C@H](O)c1ccc(N(C)C2CCOC2)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol?
The InChIKey is GJPMETVLAMCYQZ-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(16)10-3-4-12(13(7-10)15(17)18)14(2)11-5-6-19-8-11/h3-4,7,9,11,16H,5-6,8H2,1-2H3/t9-,11?/m0/s1.
What are the key properties of (1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol?
(1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol has a molecular weight of 266.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 82743094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).