(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol

C14H22N2O4 — CID 82951161

IUPAC(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
SMILESCOCCN(c1ccc([C@H](C)O)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H22N2O4/c1-10(2)15(7-8-20-4)13-6-5-12(11(3)17)9-14(13)16(18)19/h5-6,9-11,17H,7-8H2,1-4H3/t11-/m0/s1
InChIKeyXTGUKSMOTNYRMT-NSHDSACASA-N
MW282.34 g/mol
LogP2.51
Rot. Bonds7

About (1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol

(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol (PubChem CID 82951161) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
PubChem CID82951161
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
SMILESCOCCN(c1ccc([C@H](C)O)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H22N2O4/c1-10(2)15(7-8-20-4)13-6-5-12(11(3)17)9-14(13)16(18)19/h5-6,9-11,17H,7-8H2,1-4H3/t11-/m0/s1
InChIKeyXTGUKSMOTNYRMT-NSHDSACASA-N
XLogP2.51
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.51
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'}

Analyze (1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 82959767
(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950797
1-[3-chloro-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950972
(1R)-1-[4-[cyclopropylmethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 63372607
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 82951285

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol (CID 82951161) is (1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol is COCCN(c1ccc([C@H](C)O)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of (1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol?
The InChIKey is XTGUKSMOTNYRMT-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O4/c1-10(2)15(7-8-20-4)13-6-5-12(11(3)17)9-14(13)16(18)19/h5-6,9-11,17H,7-8H2,1-4H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol?
(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol has a molecular weight of 282.34 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 82951161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).