N-(3-methyl-5-nitrophenyl)piperidin-1-amine

C12H17N3O2 — CID 112649381

IUPACN-(3-methyl-5-nitrophenyl)piperidin-1-amine
SMILESCc1cc(NN2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-10-7-11(9-12(8-10)15(16)17)13-14-5-3-2-4-6-14/h7-9,13H,2-6H2,1H3
InChIKeyIKVGCEOQWKOSGN-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.72
Rot. Bonds3

About N-(3-methyl-5-nitrophenyl)piperidin-1-amine

N-(3-methyl-5-nitrophenyl)piperidin-1-amine (PubChem CID 112649381) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-(3-methyl-5-nitrophenyl)piperidin-1-amine.

Molecular Properties

Compound NameN-(3-methyl-5-nitrophenyl)piperidin-1-amine
PubChem CID112649381
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-(3-methyl-5-nitrophenyl)piperidin-1-amine
SMILESCc1cc(NN2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-10-7-11(9-12(8-10)15(16)17)13-14-5-3-2-4-6-14/h7-9,13H,2-6H2,1H3
InChIKeyIKVGCEOQWKOSGN-UHFFFAOYSA-N
XLogP2.72
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.72
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

3-methyl-5-nitro-N-piperidin-1-ylpyridin-2-amine
CID 83025553
N-(2,6-dichloro-4-nitrophenyl)piperidin-1-amine
CID 106891652
N-(3-fluoro-5-nitrophenyl)-4-methylpiperazin-1-amine
CID 83025861
N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine
CID 83026633
3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 112649328
N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline
CID 113488888
3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline
CID 112649252
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline
CID 115981419
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline
CID 115981375
3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline
CID 106214906
4-(3-methyl-5-nitroanilino)benzoic acid
CID 115981002

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-5-nitrophenyl)piperidin-1-amine?
The IUPAC name of N-(3-methyl-5-nitrophenyl)piperidin-1-amine (CID 112649381) is N-(3-methyl-5-nitrophenyl)piperidin-1-amine.
What is the SMILES notation for N-(3-methyl-5-nitrophenyl)piperidin-1-amine?
The canonical SMILES for N-(3-methyl-5-nitrophenyl)piperidin-1-amine is Cc1cc(NN2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methyl-5-nitrophenyl)piperidin-1-amine?
The InChIKey is IKVGCEOQWKOSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-10-7-11(9-12(8-10)15(16)17)13-14-5-3-2-4-6-14/h7-9,13H,2-6H2,1H3.
What are the key properties of N-(3-methyl-5-nitrophenyl)piperidin-1-amine?
N-(3-methyl-5-nitrophenyl)piperidin-1-amine has a molecular weight of 235.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-5-nitrophenyl)piperidin-1-amine is sourced from PubChem (CID 112649381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).