N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine

C12H16ClN3O2 — CID 79579736

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine
SMILESCN(Cc1cc(Cl)ccc1[N+](=O)[O-])C1CCNC1
InChIInChI=1S/C12H16ClN3O2/c1-15(11-4-5-14-7-11)8-9-6-10(13)2-3-12(9)16(17)18/h2-3,6,11,14H,4-5,7-8H2,1H3
InChIKeyRSGSOIWZVCBXQH-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.04
Rot. Bonds4

About N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine

N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine (PubChem CID 79579736) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine
PubChem CID79579736
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine
SMILESCN(Cc1cc(Cl)ccc1[N+](=O)[O-])C1CCNC1
InChIInChI=1S/C12H16ClN3O2/c1-15(11-4-5-14-7-11)8-9-6-10(13)2-3-12(9)16(17)18/h2-3,6,11,14H,4-5,7-8H2,1H3
InChIKeyRSGSOIWZVCBXQH-UHFFFAOYSA-N
XLogP2.04
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.04
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-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine
CID 79579986
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-3-amine
CID 79580147
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol
CID 102636666
N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine
CID 120835248
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 55248936
5-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide
CID 43602217
N-methyl-N-[(4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922933
N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide
CID 63297855
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119530295
N-[(2,5-dichlorophenyl)methyl]-N-methylazepan-4-amine
CID 103519944

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine (CID 79579736) is N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine is CN(Cc1cc(Cl)ccc1[N+](=O)[O-])C1CCNC1.
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine?
The InChIKey is RSGSOIWZVCBXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-15(11-4-5-14-7-11)8-9-6-10(13)2-3-12(9)16(17)18/h2-3,6,11,14H,4-5,7-8H2,1H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine has a molecular weight of 269.73 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 79579736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).