5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine

C15H23N3O3 — CID 79994363

IUPAC5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine
SMILESCCCOc1cc(N2CC(C)CC(N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-3-6-21-15-8-13(4-5-14(15)18(19)20)17-9-11(2)7-12(16)10-17/h4-5,8,11-12H,3,6-7,9-10,16H2,1-2H3
InChIKeyBFVMAVLEVBPFSQ-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.56
Rot. Bonds5

About 5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine

5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine (PubChem CID 79994363) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine.

Molecular Properties

Compound Name5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine
PubChem CID79994363
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine
SMILESCCCOc1cc(N2CC(C)CC(N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-3-6-21-15-8-13(4-5-14(15)18(19)20)17-9-11(2)7-12(16)10-17/h4-5,8,11-12H,3,6-7,9-10,16H2,1-2H3
InChIKeyBFVMAVLEVBPFSQ-UHFFFAOYSA-N
XLogP2.56
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.56
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63671678
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole
CID 63812476
1-(3-amino-4-nitrophenyl)azetidin-3-amine
CID 106749879
1-(4-fluoro-2-nitrophenyl)-5-methylpiperidin-3-amine
CID 79994407
2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole
CID 63812174
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
1-(3-ethoxycarbonyl-4-nitrophenyl)-5-methylpiperidine-3-carboxylic acid
CID 122106954
3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314574

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine?
The IUPAC name of 5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine (CID 79994363) is 5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine.
What is the SMILES notation for 5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine?
The canonical SMILES for 5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine is CCCOc1cc(N2CC(C)CC(N)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine?
The InChIKey is BFVMAVLEVBPFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-6-21-15-8-13(4-5-14(15)18(19)20)17-9-11(2)7-12(16)10-17/h4-5,8,11-12H,3,6-7,9-10,16H2,1-2H3.
What are the key properties of 5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine?
5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine has a molecular weight of 293.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine is sourced from PubChem (CID 79994363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).