[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol

C13H19N3O3 — CID 112628713

IUPAC[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CCC(CO)C1
InChIInChI=1S/C13H19N3O3/c1-14-13-3-2-12(16(18)19)6-11(13)8-15-5-4-10(7-15)9-17/h2-3,6,10,14,17H,4-5,7-9H2,1H3
InChIKeyFKMVVAOADWZKMY-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.45
Rot. Bonds5

About [1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol

[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol (PubChem CID 112628713) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is [1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol
PubChem CID112628713
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CCC(CO)C1
InChIInChI=1S/C13H19N3O3/c1-14-13-3-2-12(16(18)19)6-11(13)8-15-5-4-10(7-15)9-17/h2-3,6,10,14,17H,4-5,7-9H2,1H3
InChIKeyFKMVVAOADWZKMY-UHFFFAOYSA-N
XLogP1.45
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
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-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 66370193
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
CID 62022542
3-[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 62479563
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
N-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916
[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol
CID 112649123
[4-nitro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 103502418
N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62183905
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol (CID 112628713) is [1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol is CNc1ccc([N+](=O)[O-])cc1CN1CCC(CO)C1.
What is the InChIKey of [1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is FKMVVAOADWZKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-14-13-3-2-12(16(18)19)6-11(13)8-15-5-4-10(7-15)9-17/h2-3,6,10,14,17H,4-5,7-9H2,1H3.
What are the key properties of [1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol?
[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 265.31 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 112628713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).