3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline

C14H20ClN3O2 — CID 107164334

IUPAC3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
SMILESCN1CCC(C)(CNc2cccc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20ClN3O2/c1-14(6-8-17(2)9-7-14)10-16-12-5-3-4-11(15)13(12)18(19)20/h3-5,16H,6-10H2,1-2H3
InChIKeyPPNIBZDXIRUDQI-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.39
Rot. Bonds4

About 3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline

3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline (PubChem CID 107164334) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
PubChem CID107164334
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
SMILESCN1CCC(C)(CNc2cccc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20ClN3O2/c1-14(6-8-17(2)9-7-14)10-16-12-5-3-4-11(15)13(12)18(19)20/h3-5,16H,6-10H2,1-2H3
InChIKeyPPNIBZDXIRUDQI-UHFFFAOYSA-N
XLogP3.39
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.39
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-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 103989902
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine
CID 103989960
1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
CID 107163551
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 107163006
3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
CID 86790973
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103989943
methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate
CID 114283852
1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 113459378
3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline
CID 104835754
3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline
CID 104836032
N-(3-chloro-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 113458877
1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
CID 103992089

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline?
The IUPAC name of 3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline (CID 107164334) is 3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for 3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline is CN1CCC(C)(CNc2cccc(Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of 3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline?
The InChIKey is PPNIBZDXIRUDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-14(6-8-17(2)9-7-14)10-16-12-5-3-4-11(15)13(12)18(19)20/h3-5,16H,6-10H2,1-2H3.
What are the key properties of 3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline?
3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline has a molecular weight of 297.79 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 107164334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).