N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine

C13H18ClN3O2 — CID 120835248

IUPACN-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine
SMILESCN(Cc1ccc([N+](=O)[O-])c(Cl)c1)C1CCNCC1
InChIInChI=1S/C13H18ClN3O2/c1-16(11-4-6-15-7-5-11)9-10-2-3-13(17(18)19)12(14)8-10/h2-3,8,11,15H,4-7,9H2,1H3
InChIKeyGXVVWQLNCDSREB-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.43
Rot. Bonds4

About N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine

N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine (PubChem CID 120835248) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine
PubChem CID120835248
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC NameN-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine
SMILESCN(Cc1ccc([N+](=O)[O-])c(Cl)c1)C1CCNCC1
InChIInChI=1S/C13H18ClN3O2/c1-16(11-4-6-15-7-5-11)9-10-2-3-13(17(18)19)12(14)8-10/h2-3,8,11,15H,4-7,9H2,1H3
InChIKeyGXVVWQLNCDSREB-UHFFFAOYSA-N
XLogP2.43
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.43
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-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 120835447
N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844783
N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831
2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 120835856
N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 79579736
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine
CID 104974321
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine
CID 79579986
N-methyl-N-[(4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922933
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746
methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate
CID 70846008
5-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide
CID 43602217
methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
CID 120839464

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine?
The IUPAC name of N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine (CID 120835248) is N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine?
The canonical SMILES for N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine is CN(Cc1ccc([N+](=O)[O-])c(Cl)c1)C1CCNCC1.
What is the InChIKey of N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine?
The InChIKey is GXVVWQLNCDSREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-16(11-4-6-15-7-5-11)9-10-2-3-13(17(18)19)12(14)8-10/h2-3,8,11,15H,4-7,9H2,1H3.
What are the key properties of N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine?
N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine has a molecular weight of 283.76 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 120835248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).