1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol

C15H22N2O4 — CID 110931843

IUPAC1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
SMILESCC1(C)CCCN1CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-15(2)7-4-8-16(15)10-13(18)11-21-14-6-3-5-12(9-14)17(19)20/h3,5-6,9,13,18H,4,7-8,10-11H2,1-2H3
InChIKeySYUHLBZEVXVQAA-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.21
Rot. Bonds6

About 1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol

1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 110931843) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
PubChem CID110931843
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
SMILESCC1(C)CCCN1CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-15(2)7-4-8-16(15)10-13(18)11-21-14-6-3-5-12(9-14)17(19)20/h3,5-6,9,13,18H,4,7-8,10-11H2,1-2H3
InChIKeySYUHLBZEVXVQAA-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
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

(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033
(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 7998318
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479
1-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72859174
(2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 95147970
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 55462529
(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 31688819
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol (CID 110931843) is 1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol is CC1(C)CCCN1CC(O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is SYUHLBZEVXVQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2)7-4-8-16(15)10-13(18)11-21-14-6-3-5-12(9-14)17(19)20/h3,5-6,9,13,18H,4,7-8,10-11H2,1-2H3.
What are the key properties of 1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 294.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 110931843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).