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

C12H18N2O3 — CID 78939538

IUPAC(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
SMILESCCCN(C)c1ccc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-4-7-13(3)11-6-5-10(9(2)15)8-12(11)14(16)17/h5-6,8-9,15H,4,7H2,1-3H3/t9-/m0/s1
InChIKeyPVZWYAAORCLTPJ-VIFPVBQESA-N
MW238.29 g/mol
LogP2.49
Rot. Bonds5

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

(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol (PubChem CID 78939538) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
PubChem CID78939538
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
SMILESCCCN(C)c1ccc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-4-7-13(3)11-6-5-10(9(2)15)8-12(11)14(16)17/h5-6,8-9,15H,4,7H2,1-3H3/t9-/m0/s1
InChIKeyPVZWYAAORCLTPJ-VIFPVBQESA-N
XLogP2.49
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol
CID 79009451
1-[4-[methyl(pentan-2-yl)amino]-3-nitrophenyl]ethanol
CID 43572330
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
(1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol
CID 104869735
1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
CID 61445178
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
CID 63223254
1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 43527708

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol (CID 78939538) is (1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol is CCCN(C)c1ccc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is PVZWYAAORCLTPJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-7-13(3)11-6-5-10(9(2)15)8-12(11)14(16)17/h5-6,8-9,15H,4,7H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol?
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 238.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 78939538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).