(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol

C15H22N2O4 — CID 78938217

IUPAC(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
SMILESCCN(CC1CCCO1)c1ccc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-3-16(10-13-5-4-8-21-13)14-7-6-12(11(2)18)9-15(14)17(19)20/h6-7,9,11,13,18H,3-5,8,10H2,1-2H3/t11-,13?/m0/s1
InChIKeyMUXDNEKBWUOFMM-AMGKYWFPSA-N
MW294.35 g/mol
LogP2.65
Rot. Bonds6

About (1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol

(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol (PubChem CID 78938217) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
PubChem CID78938217
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
SMILESCCN(CC1CCCO1)c1ccc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-3-16(10-13-5-4-8-21-13)14-7-6-12(11(2)18)9-15(14)17(19)20/h6-7,9,11,13,18H,3-5,8,10H2,1-2H3/t11-,13?/m0/s1
InChIKeyMUXDNEKBWUOFMM-AMGKYWFPSA-N
XLogP2.65
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.65
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-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 107399696
(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 63955404
[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol
CID 61434531
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133273815
(1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496669
1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
CID 61445178
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol
CID 43506071
(1R)-1-[4-[cyclopropylmethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 63372607
(1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol
CID 82743094

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol (CID 78938217) is (1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol is CCN(CC1CCCO1)c1ccc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is MUXDNEKBWUOFMM-AMGKYWFPSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-16(10-13-5-4-8-21-13)14-7-6-12(11(2)18)9-15(14)17(19)20/h6-7,9,11,13,18H,3-5,8,10H2,1-2H3/t11-,13?/m0/s1.
What are the key properties of (1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol?
(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 294.35 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 78938217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).