ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine

C16H27N3O2 — CID 142061578

IUPACethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine
SMILESCC.Cc1cccc(CNC2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2.C2H6/c1-11-4-3-5-12(14(11)17(18)19)10-15-13-6-8-16(2)9-7-13;1-2/h3-5,13,15H,6-10H2,1-2H3;1-2H3
InChIKeyNNHVPBWVMUOBQQ-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.11
Rot. Bonds4

About ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine

ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine (PubChem CID 142061578) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Nameethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine
PubChem CID142061578
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nameethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine
SMILESCC.Cc1cccc(CNC2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2.C2H6/c1-11-4-3-5-12(14(11)17(18)19)10-15-13-6-8-16(2)9-7-13;1-2/h3-5,13,15H,6-10H2,1-2H3;1-2H3
InChIKeyNNHVPBWVMUOBQQ-UHFFFAOYSA-N
XLogP3.11
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine?
The IUPAC name of ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine (CID 142061578) is ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine?
The canonical SMILES for ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine is CC.Cc1cccc(CNC2CCN(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine?
The InChIKey is NNHVPBWVMUOBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.C2H6/c1-11-4-3-5-12(14(11)17(18)19)10-15-13-6-8-16(2)9-7-13;1-2/h3-5,13,15H,6-10H2,1-2H3;1-2H3.
What are the key properties of ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine?
ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine has a molecular weight of 293.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 142061578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).