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

C15H23N3O2 — CID 60505986

IUPACN-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline
SMILESCC1CCCN(C(C)CNc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H23N3O2/c1-12-4-3-9-17(11-12)13(2)10-16-14-5-7-15(8-6-14)18(19)20/h5-8,12-13,16H,3-4,9-11H2,1-2H3
InChIKeyANHYXAXCQSCWBR-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.13
Rot. Bonds5

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

N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline (PubChem CID 60505986) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline
PubChem CID60505986
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline
SMILESCC1CCCN(C(C)CNc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H23N3O2/c1-12-4-3-9-17(11-12)13(2)10-16-14-5-7-15(8-6-14)18(19)20/h5-8,12-13,16H,3-4,9-11H2,1-2H3
InChIKeyANHYXAXCQSCWBR-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 52504590
(3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine
CID 7376357
4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile
CID 60505867
N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 60505928
2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
CID 84756807
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
6-nitro-N-(2-pyrrolidin-1-ylpropyl)pyridin-3-amine
CID 78993003
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 115500440
4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline
CID 91987754
5-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 54899460

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline?
The IUPAC name of N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline (CID 60505986) is N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline.
What is the SMILES notation for N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline?
The canonical SMILES for N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline is CC1CCCN(C(C)CNc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline?
The InChIKey is ANHYXAXCQSCWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12-4-3-9-17(11-12)13(2)10-16-14-5-7-15(8-6-14)18(19)20/h5-8,12-13,16H,3-4,9-11H2,1-2H3.
What are the key properties of N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline?
N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline has a molecular weight of 277.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline is sourced from PubChem (CID 60505986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).