N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine

C14H20ClN3O2 — CID 78943672

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
SMILESCN1CCC(CNCc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20ClN3O2/c1-17-6-4-11(5-7-17)9-16-10-12-2-3-13(15)14(8-12)18(19)20/h2-3,8,11,16H,4-7,9-10H2,1H3
InChIKeyRIUXTNYKWLDOBV-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.68
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine

N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine (PubChem CID 78943672) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
PubChem CID78943672
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
SMILESCN1CCC(CNCc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20ClN3O2/c1-17-6-4-11(5-7-17)9-16-10-12-2-3-13(15)14(8-12)18(19)20/h2-3,8,11,16H,4-7,9-10H2,1H3
InChIKeyRIUXTNYKWLDOBV-UHFFFAOYSA-N
XLogP2.68
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.68
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-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 78954976
N-[(4-chloro-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295798
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol
CID 110929379
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115980411
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905
1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
CID 111118834
1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 64569921
N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 119123103
1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol
CID 78993342

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine (CID 78943672) is N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine is CN1CCC(CNCc2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine?
The InChIKey is RIUXTNYKWLDOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-17-6-4-11(5-7-17)9-16-10-12-2-3-13(15)14(8-12)18(19)20/h2-3,8,11,16H,4-7,9-10H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine?
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine has a molecular weight of 297.79 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine is sourced from PubChem (CID 78943672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).