N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline

C15H23N3O2 — CID 62183905

IUPACN-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CN1CCCC(C)C1
InChIInChI=1S/C15H23N3O2/c1-3-16-15-7-6-14(18(19)20)9-13(15)11-17-8-4-5-12(2)10-17/h6-7,9,12,16H,3-5,8,10-11H2,1-2H3
InChIKeySCTDOJRPDSXRPM-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.26
Rot. Bonds5

About N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline

N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline (PubChem CID 62183905) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline
PubChem CID62183905
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CN1CCCC(C)C1
InChIInChI=1S/C15H23N3O2/c1-3-16-15-7-6-14(18(19)20)9-13(15)11-17-8-4-5-12(2)10-17/h6-7,9,12,16H,3-5,8,10-11H2,1-2H3
InChIKeySCTDOJRPDSXRPM-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916
N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline
CID 62184256
N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
CID 62184650
[1-[[2-(ethylamino)-5-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208607
4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione
CID 66085787
2-[(2-methylpyrrolidin-1-yl)methyl]-4-nitro-N-propylaniline
CID 62177504
N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 55046125
1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 62207983
N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline
CID 63484994
N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7409437
2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol
CID 112628713

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline?
The IUPAC name of N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline (CID 62183905) is N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline?
The canonical SMILES for N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline is CCNc1ccc([N+](=O)[O-])cc1CN1CCCC(C)C1.
What is the InChIKey of N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline?
The InChIKey is SCTDOJRPDSXRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-16-15-7-6-14(18(19)20)9-13(15)11-17-8-4-5-12(2)10-17/h6-7,9,12,16H,3-5,8,10-11H2,1-2H3.
What are the key properties of N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline?
N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline has a molecular weight of 277.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 62183905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).