4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol

C12H16ClN3O3 — CID 120961727

IUPAC4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCC2CNCC2O)c1
InChIInChI=1S/C12H16ClN3O3/c13-11-2-1-10(16(18)19)3-8(11)4-14-5-9-6-15-7-12(9)17/h1-3,9,12,14-15,17H,4-7H2
InChIKeyOHDSYWQBHHPEBV-UHFFFAOYSA-N
MW285.73 g/mol
LogP0.92
Rot. Bonds5

About 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol

4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol (PubChem CID 120961727) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
PubChem CID120961727
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCC2CNCC2O)c1
InChIInChI=1S/C12H16ClN3O3/c13-11-2-1-10(16(18)19)3-8(11)4-14-5-9-6-15-7-12(9)17/h1-3,9,12,14-15,17H,4-7H2
InChIKeyOHDSYWQBHHPEBV-UHFFFAOYSA-N
XLogP0.92
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 50.92
H-Bond Donors ≤ 53
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

4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961729
4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963132
N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine
CID 115625936
4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol
CID 120962837
N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 61058268
2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 64911603
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
[4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
4-[[(4-chloro-3-methylphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962643
N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63448659

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol (CID 120961727) is 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol is O=[N+]([O-])c1ccc(Cl)c(CNCC2CNCC2O)c1.
What is the InChIKey of 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is OHDSYWQBHHPEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c13-11-2-1-10(16(18)19)3-8(11)4-14-5-9-6-15-7-12(9)17/h1-3,9,12,14-15,17H,4-7H2.
What are the key properties of 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol?
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 285.73 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 120961727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).