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

C15H23N3O3 — CID 79736549

IUPAC3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
SMILESCc1cc(N2CCC(OCCCN)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-12-11-13(3-4-15(12)18(19)20)17-8-5-14(6-9-17)21-10-2-7-16/h3-4,11,14H,2,5-10,16H2,1H3
InChIKeyJLRWAPGKDFJGFD-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.24
Rot. Bonds6

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

3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine (PubChem CID 79736549) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
PubChem CID79736549
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
SMILESCc1cc(N2CCC(OCCCN)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-12-11-13(3-4-15(12)18(19)20)17-8-5-14(6-9-17)21-10-2-7-16/h3-4,11,14H,2,5-10,16H2,1H3
InChIKeyJLRWAPGKDFJGFD-UHFFFAOYSA-N
XLogP2.24
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-methyl-6-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 115553935
3-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736390
3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79735870
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile
CID 79737068
4-(2-methoxyethoxy)-1-(4-methyl-2-nitrophenyl)piperidine
CID 133389723
3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992677
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712468

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine (CID 79736549) is 3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine is Cc1cc(N2CCC(OCCCN)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine?
The InChIKey is JLRWAPGKDFJGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-12-11-13(3-4-15(12)18(19)20)17-8-5-14(6-9-17)21-10-2-7-16/h3-4,11,14H,2,5-10,16H2,1H3.
What are the key properties of 3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine?
3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine has a molecular weight of 293.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 79736549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).