[4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine

C16H25N3O2 — CID 114959769

IUPAC[4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine
SMILESCCC(c1cccc([N+](=O)[O-])c1)N1CCC(C)C(CN)C1
InChIInChI=1S/C16H25N3O2/c1-3-16(13-5-4-6-15(9-13)19(20)21)18-8-7-12(2)14(10-17)11-18/h4-6,9,12,14,16H,3,7-8,10-11,17H2,1-2H3
InChIKeyLQEYVQBAVFWKSR-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.96
Rot. Bonds5

About [4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine

[4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine (PubChem CID 114959769) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is [4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine
PubChem CID114959769
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name[4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine
SMILESCCC(c1cccc([N+](=O)[O-])c1)N1CCC(C)C(CN)C1
InChIInChI=1S/C16H25N3O2/c1-3-16(13-5-4-6-15(9-13)19(20)21)18-8-7-12(2)14(10-17)11-18/h4-6,9,12,14,16H,3,7-8,10-11,17H2,1-2H3
InChIKeyLQEYVQBAVFWKSR-UHFFFAOYSA-N
XLogP2.96
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[1-(3-nitrophenyl)propyl]azetidin-3-amine
CID 65244856
N-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-amine
CID 62535959
[4-methyl-1-[1-(4-methylphenyl)propyl]piperidin-3-yl]methanamine
CID 114960002
1-[1-(3-nitrophenyl)propyl]piperazine
CID 54914405
1-[(1R)-1-(3-nitrophenyl)propyl]piperazine
CID 93464473
3-ethyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
CID 81456943
2-(4-ethylpiperazin-1-yl)-2-(3-nitrophenyl)ethanamine
CID 82043498
[1-[1-(2-fluorophenyl)propyl]-4-methylpiperidin-3-yl]methanamine
CID 114960156
[1-[1-(4-iodophenyl)ethyl]-4-methylpiperidin-3-yl]methanamine
CID 114083156
1-methyl-N-[1-(3-nitrophenyl)propyl]pyrrolidin-3-amine
CID 61462195
[1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 114961683
3-methyl-1-(1-phenylpropyl)piperidin-4-amine
CID 55058050

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine?
The IUPAC name of [4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine (CID 114959769) is [4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine.
What is the SMILES notation for [4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine?
The canonical SMILES for [4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine is CCC(c1cccc([N+](=O)[O-])c1)N1CCC(C)C(CN)C1.
What is the InChIKey of [4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine?
The InChIKey is LQEYVQBAVFWKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-16(13-5-4-6-15(9-13)19(20)21)18-8-7-12(2)14(10-17)11-18/h4-6,9,12,14,16H,3,7-8,10-11,17H2,1-2H3.
What are the key properties of [4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine?
[4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine has a molecular weight of 291.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine is sourced from PubChem (CID 114959769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).