4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride

C12H18ClN3O3 — CID 120963132

IUPAC4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(CNCC2CNCC2O)c1
InChIInChI=1S/C12H17N3O3.ClH/c16-12-8-14-7-10(12)6-13-5-9-2-1-3-11(4-9)15(17)18;/h1-4,10,12-14,16H,5-8H2;1H
InChIKeyPJGFQQVRJCNGKV-UHFFFAOYSA-N
MW287.75 g/mol
LogP0.69
Rot. Bonds5

About 4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride

4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 120963132) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
PubChem CID120963132
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(CNCC2CNCC2O)c1
InChIInChI=1S/C12H17N3O3.ClH/c16-12-8-14-7-10(12)6-13-5-9-2-1-3-11(4-9)15(17)18;/h1-4,10,12-14,16H,5-8H2;1H
InChIKeyPJGFQQVRJCNGKV-UHFFFAOYSA-N
XLogP0.69
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 50.69
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-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962314
4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961729
4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol
CID 120962837
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
4-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63715680
4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962812
4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120961768
4-[[(4-methoxy-3-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962110
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine
CID 44533600
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of 4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride (CID 120963132) is 4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for 4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for 4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride is Cl.O=[N+]([O-])c1cccc(CNCC2CNCC2O)c1.
What is the InChIKey of 4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is PJGFQQVRJCNGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.ClH/c16-12-8-14-7-10(12)6-13-5-9-2-1-3-11(4-9)15(17)18;/h1-4,10,12-14,16H,5-8H2;1H.
What are the key properties of 4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 287.75 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 120963132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).