2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol

C15H21N3O3 — CID 81337971

IUPAC2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNC2CCN(C3CC3)C2)cc1
InChIInChI=1S/C15H21N3O3/c19-15(11-1-3-14(4-2-11)18(20)21)9-16-12-7-8-17(10-12)13-5-6-13/h1-4,12-13,15-16,19H,5-10H2
InChIKeyJXKRMDJQGLISRZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.45
Rot. Bonds6

About 2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol

2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol (PubChem CID 81337971) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol
PubChem CID81337971
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNC2CCN(C3CC3)C2)cc1
InChIInChI=1S/C15H21N3O3/c19-15(11-1-3-14(4-2-11)18(20)21)9-16-12-7-8-17(10-12)13-5-6-13/h1-4,12-13,15-16,19H,5-10H2
InChIKeyJXKRMDJQGLISRZ-UHFFFAOYSA-N
XLogP1.45
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol
CID 115338787
4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one
CID 106188907
2-[[2-(hydroxymethyl)cyclopentyl]amino]-1-(4-nitrophenyl)ethanol
CID 106360676
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
CID 115344990
1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine
CID 115980416
2-[(2-methoxycyclopentyl)amino]-1-(4-nitrophenyl)ethanol
CID 115344969
N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide
CID 51716100
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-5-nitrobenzonitrile
CID 47807763
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
1-cyclopropyl-N-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 107349090
N-[(4-chloro-3-nitrophenyl)methyl]-1-cyclopropylpyrrolidin-3-amine
CID 78942716

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol (CID 81337971) is 2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(C(O)CNC2CCN(C3CC3)C2)cc1.
What is the InChIKey of 2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol?
The InChIKey is JXKRMDJQGLISRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-15(11-1-3-14(4-2-11)18(20)21)9-16-12-7-8-17(10-12)13-5-6-13/h1-4,12-13,15-16,19H,5-10H2.
What are the key properties of 2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol?
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol has a molecular weight of 291.35 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 81337971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).