3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol

C15H22IN3O3 — CID 133315373

IUPAC3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
SMILESCN(CCCO)C1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22IN3O3/c1-17(7-2-10-20)13-5-8-18(9-6-13)14-4-3-12(16)11-15(14)19(21)22/h3-4,11,13,20H,2,5-10H2,1H3
InChIKeyHDQGUAPNUQVFHI-UHFFFAOYSA-N
MW419.26 g/mol
LogP2.48
Rot. Bonds6

About 3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol

3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol (PubChem CID 133315373) has the molecular formula C15H22IN3O3 and a molecular weight of 419.26 g/mol. Its IUPAC name is 3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
PubChem CID133315373
Molecular FormulaC15H22IN3O3
Molecular Weight419.26 g/mol
Exact Mass419.07
IUPAC Name3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
SMILESCN(CCCO)C1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22IN3O3/c1-17(7-2-10-20)13-5-8-18(9-6-13)14-4-3-12(16)11-15(14)19(21)22/h3-4,11,13,20H,2,5-10H2,1H3
InChIKeyHDQGUAPNUQVFHI-UHFFFAOYSA-N
XLogP2.48
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315363
3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315452
3-[methyl-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]amino]propan-1-ol
CID 133339668
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine
CID 66082496
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 66066627
3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79735870
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
3-[methyl-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]amino]propan-1-ol
CID 133315438
3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol
CID 66080541
3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315434
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid
CID 67992125

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol?
The IUPAC name of 3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol (CID 133315373) is 3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol.
What is the SMILES notation for 3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol?
The canonical SMILES for 3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol is CN(CCCO)C1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol?
The InChIKey is HDQGUAPNUQVFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN3O3/c1-17(7-2-10-20)13-5-8-18(9-6-13)14-4-3-12(16)11-15(14)19(21)22/h3-4,11,13,20H,2,5-10H2,1H3.
What are the key properties of 3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol?
3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol has a molecular weight of 419.26 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol is sourced from PubChem (CID 133315373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).