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

C15H22ClN3O2 — CID 115469571

IUPAC5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
SMILESCC1CCCCN1CCCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22ClN3O2/c1-12-5-2-3-9-18(12)10-4-8-17-14-11-13(16)6-7-15(14)19(20)21/h6-7,11-12,17H,2-5,8-10H2,1H3
InChIKeyWBDDVNMFXOLIAM-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.92
Rot. Bonds6

About 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline

5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline (PubChem CID 115469571) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
PubChem CID115469571
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
SMILESCC1CCCCN1CCCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22ClN3O2/c1-12-5-2-3-9-18(12)10-4-8-17-14-11-13(16)6-7-15(14)19(20)21/h6-7,11-12,17H,2-5,8-10H2,1H3
InChIKeyWBDDVNMFXOLIAM-UHFFFAOYSA-N
XLogP3.92
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 43080890
4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 66065862
5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
CID 62494322
5-chloro-N-(3-cyclopentylpropyl)-2-nitroaniline
CID 106012727
4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
CID 40939963
5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 115471810
4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 133374055
N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide
CID 60516197
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 106026701
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 42962405
5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
CID 62656010

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline (CID 115469571) is 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline is CC1CCCCN1CCCNc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline?
The InChIKey is WBDDVNMFXOLIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-12-5-2-3-9-18(12)10-4-8-17-14-11-13(16)6-7-15(14)19(20)21/h6-7,11-12,17H,2-5,8-10H2,1H3.
What are the key properties of 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline?
5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline has a molecular weight of 311.81 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline is sourced from PubChem (CID 115469571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).