1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine

C14H21N3O2 — CID 55218228

IUPAC1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine
SMILESCc1c(N2CCC(C(C)N)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-10-13(4-3-5-14(10)17(18)19)16-8-6-12(7-9-16)11(2)15/h3-5,11-12H,6-9,15H2,1-2H3
InChIKeyKNXYRRYMQUYQNZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.47
Rot. Bonds3

About 1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine

1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine (PubChem CID 55218228) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine
PubChem CID55218228
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine
SMILESCc1c(N2CCC(C(C)N)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-10-13(4-3-5-14(10)17(18)19)16-8-6-12(7-9-16)11(2)15/h3-5,11-12H,6-9,15H2,1-2H3
InChIKeyKNXYRRYMQUYQNZ-UHFFFAOYSA-N
XLogP2.47
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.47
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-(2-nitro-3-pyridinyl)piperidin-4-yl]ethanamine
CID 104540847
2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608394
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63595851
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55215914
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
6-[4-(1-aminoethyl)piperidin-1-yl]-3-nitropyridin-2-amine
CID 79816167
1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236
1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde
CID 63076082
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 103975798
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine (CID 55218228) is 1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine is Cc1c(N2CCC(C(C)N)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine?
The InChIKey is KNXYRRYMQUYQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-13(4-3-5-14(10)17(18)19)16-8-6-12(7-9-16)11(2)15/h3-5,11-12H,6-9,15H2,1-2H3.
What are the key properties of 1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine?
1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine has a molecular weight of 263.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine is sourced from PubChem (CID 55218228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).