N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride

C14H22ClN3O2 — CID 120898493

IUPACN-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride
SMILESCN(Cc1ccccc1[N+](=O)[O-])CC1(C)CCNC1.Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-14(7-8-15-10-14)11-16(2)9-12-5-3-4-6-13(12)17(18)19;/h3-6,15H,7-11H2,1-2H3;1H
InChIKeyHISLJSFNZFGXFA-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.45
Rot. Bonds5

About N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride

N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride (PubChem CID 120898493) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride
PubChem CID120898493
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC NameN-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride
SMILESCN(Cc1ccccc1[N+](=O)[O-])CC1(C)CCNC1.Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-14(7-8-15-10-14)11-16(2)9-12-5-3-4-6-13(12)17(18)19;/h3-6,15H,7-11H2,1-2H3;1H
InChIKeyHISLJSFNZFGXFA-UHFFFAOYSA-N
XLogP2.45
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.45
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-(2-methoxyphenyl)-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
CID 63142889
1-(2-ethoxyphenyl)-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
CID 120898323
N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-morpholin-4-ylphenyl)methanamine;hydrochloride
CID 120897780
N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-morpholin-4-ylphenyl)methanamine
CID 120897781
N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-phenyltriazol-4-yl)methanamine;hydrochloride
CID 120898797
1-(2-chlorophenyl)-N-methyl-N-[(4-methylpiperidin-4-yl)methyl]methanamine
CID 63122734
1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride
CID 120897398
N-methyl-1-(3-methylpyrrolidin-3-yl)-N-[(1-phenylcyclopropyl)methyl]methanamine;hydrochloride
CID 120904384
N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395
1-(4,5-dimethoxy-2-methylphenyl)-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine;hydrochloride
CID 120897682
5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole
CID 114719094
N-methyl-N-[(4-methylpiperidin-4-yl)methyl]-1-phenylmethanamine
CID 63122886

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride?
The IUPAC name of N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride (CID 120898493) is N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride.
What is the SMILES notation for N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride?
The canonical SMILES for N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride is CN(Cc1ccccc1[N+](=O)[O-])CC1(C)CCNC1.Cl.
What is the InChIKey of N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride?
The InChIKey is HISLJSFNZFGXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.ClH/c1-14(7-8-15-10-14)11-16(2)9-12-5-3-4-6-13(12)17(18)19;/h3-6,15H,7-11H2,1-2H3;1H.
What are the key properties of N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride?
N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride is sourced from PubChem (CID 120898493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).