1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

C13H19Cl2N3O2 — CID 119928451

IUPAC1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1Cc1cc(Cl)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18ClN3O2.ClH/c1-15-8-12-3-2-6-16(12)9-10-7-11(14)4-5-13(10)17(18)19;/h4-5,7,12,15H,2-3,6,8-9H2,1H3;1H
InChIKeyAUUDCXYELYSHNM-UHFFFAOYSA-N
MW320.22 g/mol
LogP2.85
Rot. Bonds5

About 1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119928451) has the molecular formula C13H19Cl2N3O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
PubChem CID119928451
Molecular FormulaC13H19Cl2N3O2
Molecular Weight320.22 g/mol
Exact Mass319.09
IUPAC Name1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1Cc1cc(Cl)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18ClN3O2.ClH/c1-15-8-12-3-2-6-16(12)9-10-7-11(14)4-5-13(10)17(18)19;/h4-5,7,12,15H,2-3,6,8-9H2,1H3;1H
InChIKeyAUUDCXYELYSHNM-UHFFFAOYSA-N
XLogP2.85
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.85
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

1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 2846133
1-[1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 65318364
1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115558603
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178
1-[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119928352
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 106026701
1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine
CID 79556979
N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 79555368
N-[[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-2-amine
CID 65317396
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
1-[1-[(2-ethylphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 113285206
1-[1-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120842701

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (CID 119928451) is 1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is CNCC1CCCN1Cc1cc(Cl)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is AUUDCXYELYSHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2.ClH/c1-15-8-12-3-2-6-16(12)9-10-7-11(14)4-5-13(10)17(18)19;/h4-5,7,12,15H,2-3,6,8-9H2,1H3;1H.
What are the key properties of 1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 320.22 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119928451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).