2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol

C21H35N3O4 — CID 159503747

IUPAC2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol
SMILESCC(C)(O)C1CCCN1.CC(C)(O)C1CCCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O3.C7H15NO/c1-14(2,17)13-4-3-9-15(13)10-11-5-7-12(8-6-11)16(18)19;1-7(2,9)6-4-3-5-8-6/h5-8,13,17H,3-4,9-10H2,1-2H3;6,8-9H,3-5H2,1-2H3
InChIKeyLZSJCGHTRWOCCO-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.84
Rot. Bonds5

About 2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol

2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol (PubChem CID 159503747) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol.

Molecular Properties

Compound Name2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol
PubChem CID159503747
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol
SMILESCC(C)(O)C1CCCN1.CC(C)(O)C1CCCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O3.C7H15NO/c1-14(2,17)13-4-3-9-15(13)10-11-5-7-12(8-6-11)16(18)19;1-7(2,9)6-4-3-5-8-6/h5-8,13,17H,3-4,9-10H2,1-2H3;6,8-9H,3-5H2,1-2H3
InChIKeyLZSJCGHTRWOCCO-UHFFFAOYSA-N
XLogP2.84
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol 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

2-[1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-yl]propan-2-ol
CID 110009559
(2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 59154581
(2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 139311784
(1R)-1-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]ethanol
CID 95353429
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
2-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 55084672
(1R)-2-(4-nitrophenyl)-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 73331845
(1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane
CID 98108756
(1R)-1-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]ethanol
CID 97086160
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 70436080
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol?
The IUPAC name of 2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol (CID 159503747) is 2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol.
What is the SMILES notation for 2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol?
The canonical SMILES for 2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol is CC(C)(O)C1CCCN1.CC(C)(O)C1CCCN1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol?
The InChIKey is LZSJCGHTRWOCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.C7H15NO/c1-14(2,17)13-4-3-9-15(13)10-11-5-7-12(8-6-11)16(18)19;1-7(2,9)6-4-3-5-8-6/h5-8,13,17H,3-4,9-10H2,1-2H3;6,8-9H,3-5H2,1-2H3.
What are the key properties of 2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol?
2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol has a molecular weight of 393.53 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol;2-pyrrolidin-2-ylpropan-2-ol is sourced from PubChem (CID 159503747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).