(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol

C15H22N2O4 — CID 63372699

IUPAC(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
SMILESC[C@@H](O)c1ccc(N(CCO)C2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-11(19)12-6-7-14(15(10-12)17(20)21)16(8-9-18)13-4-2-3-5-13/h6-7,10-11,13,18-19H,2-5,8-9H2,1H3/t11-/m1/s1
InChIKeyKLVMUNLYWHPSBY-LLVKDONJSA-N
MW294.35 g/mol
LogP2.39
Rot. Bonds6

About (1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol

(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol (PubChem CID 63372699) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
PubChem CID63372699
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
SMILESC[C@@H](O)c1ccc(N(CCO)C2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-11(19)12-6-7-14(15(10-12)17(20)21)16(8-9-18)13-4-2-3-5-13/h6-7,10-11,13,18-19H,2-5,8-9H2,1H3/t11-/m1/s1
InChIKeyKLVMUNLYWHPSBY-LLVKDONJSA-N
XLogP2.39
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
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-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
2-(N-cyclohexyl-4-iodo-2-nitroanilino)ethanol
CID 66080534
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-fluorophenyl]ethanol
CID 78940583
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
(1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 107399696
1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964444
1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
CID 61445178
(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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol (CID 63372699) is (1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol is C[C@@H](O)c1ccc(N(CCO)C2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is KLVMUNLYWHPSBY-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(19)12-6-7-14(15(10-12)17(20)21)16(8-9-18)13-4-2-3-5-13/h6-7,10-11,13,18-19H,2-5,8-9H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol?
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 294.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 63372699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).