N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline

C15H23N3O2 — CID 115981547

IUPACN-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCCN(CC1CCNCC1)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O2/c1-3-17(11-13-4-6-16-7-5-13)14-8-12(2)9-15(10-14)18(19)20/h8-10,13,16H,3-7,11H2,1-2H3
InChIKeyJGWNNKCNTWHZRK-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.73
Rot. Bonds5

About N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline

N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline (PubChem CID 115981547) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline.

Molecular Properties

Compound NameN-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline
PubChem CID115981547
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCCN(CC1CCNCC1)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O2/c1-3-17(11-13-4-6-16-7-5-13)14-8-12(2)9-15(10-14)18(19)20/h8-10,13,16H,3-7,11H2,1-2H3
InChIKeyJGWNNKCNTWHZRK-UHFFFAOYSA-N
XLogP2.73
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.73
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

N-ethyl-3-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641910
N-ethyl-4-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 79719680
N-ethyl-4-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719675
3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 107403134
3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 79719389
5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine
CID 79719258
5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79720247
ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649677
methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649682
4-nitro-N-(piperidin-4-ylmethyl)-N-propylpyridin-2-amine
CID 79719766
N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79703825
N-ethyl-3-fluoro-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641770

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline?
The IUPAC name of N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline (CID 115981547) is N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline.
What is the SMILES notation for N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline?
The canonical SMILES for N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline is CCN(CC1CCNCC1)c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline?
The InChIKey is JGWNNKCNTWHZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-17(11-13-4-6-16-7-5-13)14-8-12(2)9-15(10-14)18(19)20/h8-10,13,16H,3-7,11H2,1-2H3.
What are the key properties of N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline?
N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline has a molecular weight of 277.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline is sourced from PubChem (CID 115981547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).