N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine

C15H23N3O2 — CID 115316091

IUPACN-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine
SMILESCNCC1CCCN1C(C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O2/c1-11-6-7-13(9-15(11)18(19)20)12(2)17-8-4-5-14(17)10-16-3/h6-7,9,12,14,16H,4-5,8,10H2,1-3H3
InChIKeyVBBZGVSYAYLJBM-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.65
Rot. Bonds5

About N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine

N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine (PubChem CID 115316091) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine
PubChem CID115316091
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine
SMILESCNCC1CCCN1C(C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O2/c1-11-6-7-13(9-15(11)18(19)20)12(2)17-8-4-5-14(17)10-16-3/h6-7,9,12,14,16H,4-5,8,10H2,1-3H3
InChIKeyVBBZGVSYAYLJBM-UHFFFAOYSA-N
XLogP2.65
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.65
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-[1-[1-(4-chlorophenyl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316021
1-[1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316199
N-methyl-1-[1-[1-(4-propylphenyl)ethyl]pyrrolidin-2-yl]methanamine
CID 115316066
N-methyl-1-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-yl]methanamine
CID 115316141
N-methyl-1-[1-[1-(4-methylsulfanylphenyl)ethyl]piperidin-2-yl]methanamine
CID 63249243
1-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316160
1-[1-[1-(4-ethoxyphenyl)ethyl]piperidin-2-yl]-N-methylmethanamine
CID 63249069
4-methyl-2-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethyl]phenol
CID 113285153
N-methyl-1-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-2-yl]methanamine
CID 63249107
3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 63863675
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
CID 158735382
CID 158735382

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine (CID 115316091) is N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine is CNCC1CCCN1C(C)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine?
The InChIKey is VBBZGVSYAYLJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-6-7-13(9-15(11)18(19)20)12(2)17-8-4-5-14(17)10-16-3/h6-7,9,12,14,16H,4-5,8,10H2,1-3H3.
What are the key properties of N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine?
N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine has a molecular weight of 277.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 115316091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).