3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine

C14H20IN3O3 — CID 79735870

IUPAC3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20IN3O3/c15-11-2-3-13(14(10-11)18(19)20)17-7-4-12(5-8-17)21-9-1-6-16/h2-3,10,12H,1,4-9,16H2
InChIKeyRDUYQUNBVDHXJA-UHFFFAOYSA-N
MW405.24 g/mol
LogP2.53
Rot. Bonds6

About 3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine

3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine (PubChem CID 79735870) has the molecular formula C14H20IN3O3 and a molecular weight of 405.24 g/mol. Its IUPAC name is 3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
PubChem CID79735870
Molecular FormulaC14H20IN3O3
Molecular Weight405.24 g/mol
Exact Mass405.05
IUPAC Name3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20IN3O3/c15-11-2-3-13(14(10-11)18(19)20)17-7-4-12(5-8-17)21-9-1-6-16/h2-3,10,12H,1,4-9,16H2
InChIKeyRDUYQUNBVDHXJA-UHFFFAOYSA-N
XLogP2.53
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 66066627
3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736549
3-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736390
3-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 115553935
4-(2-methoxyethoxy)-1-(4-methyl-2-nitrophenyl)piperidine
CID 133389723
3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine
CID 133274314
3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315373
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine
CID 66082496
1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
CID 43373094
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride
CID 119661870
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 119663992
4-ethoxy-1-(2-nitrophenyl)piperidine
CID 133271369

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine (CID 79735870) is 3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine is NCCCOC1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine?
The InChIKey is RDUYQUNBVDHXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O3/c15-11-2-3-13(14(10-11)18(19)20)17-7-4-12(5-8-17)21-9-1-6-16/h2-3,10,12H,1,4-9,16H2.
What are the key properties of 3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine?
3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine has a molecular weight of 405.24 g/mol, XLogP of 2.53, 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]oxypropan-1-amine is sourced from PubChem (CID 79735870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).