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

C12H17N3O3 — CID 112629547

IUPAC[1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol
SMILESCNc1cc(N2CCC(CO)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-13-10-4-11(6-12(5-10)15(17)18)14-3-2-9(7-14)8-16/h4-6,9,13,16H,2-3,7-8H2,1H3
InChIKeyLAOFQHHIEROPIO-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.46
Rot. Bonds4

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

[1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol (PubChem CID 112629547) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol
PubChem CID112629547
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol
SMILESCNc1cc(N2CCC(CO)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-13-10-4-11(6-12(5-10)15(17)18)14-3-2-9(7-14)8-16/h4-6,9,13,16H,2-3,7-8H2,1H3
InChIKeyLAOFQHHIEROPIO-UHFFFAOYSA-N
XLogP1.46
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.46
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

N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine
CID 80831522
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
CID 112649607
3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline
CID 80763894
N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
CID 80790491
[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol
CID 81217943
1-[3-(ethylamino)-5-nitrophenyl]piperidin-4-ol
CID 80763699
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline
CID 80855819
[3-nitro-5-(3-propan-2-ylpyrrolidin-1-yl)phenyl]hydrazine
CID 113419535
[3-(3-methoxy-4-methylpiperidin-1-yl)-5-nitrophenyl]hydrazine
CID 102971959
1-(3-hydrazinyl-5-nitrophenyl)piperidin-4-ol
CID 80931571

Frequently Asked Questions

What is the IUPAC name of [1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol (CID 112629547) is [1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol is CNc1cc(N2CCC(CO)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of [1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol?
The InChIKey is LAOFQHHIEROPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-13-10-4-11(6-12(5-10)15(17)18)14-3-2-9(7-14)8-16/h4-6,9,13,16H,2-3,7-8H2,1H3.
What are the key properties of [1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol?
[1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol has a molecular weight of 251.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 112629547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).