1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine

C14H20BrN3O3 — CID 126667087

IUPAC1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
SMILESCOc1cc(N2CCC[C@H]2CN(C)C)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H20BrN3O3/c1-16(2)9-10-5-4-6-17(10)12-8-14(21-3)11(15)7-13(12)18(19)20/h7-8,10H,4-6,9H2,1-3H3/t10-/m0/s1
InChIKeyFHCXXTMBIIGDFX-JTQLQIEISA-N
MW358.24 g/mol
LogP2.90
Rot. Bonds5

About 1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine

1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine (PubChem CID 126667087) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
PubChem CID126667087
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
SMILESCOc1cc(N2CCC[C@H]2CN(C)C)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H20BrN3O3/c1-16(2)9-10-5-4-6-17(10)12-8-14(21-3)11(15)7-13(12)18(19)20/h7-8,10H,4-6,9H2,1-3H3/t10-/m0/s1
InChIKeyFHCXXTMBIIGDFX-JTQLQIEISA-N
XLogP2.90
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 107082885
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 115317049
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 107260531
N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine
CID 174141024
3-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 107260597
2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
CID 107260476
(E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide
CID 164787946
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
CID 155146931
1-(2-bromo-5-methoxy-4-nitrophenyl)-3-methylpiperidine
CID 169490487
1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol
CID 147265197
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 103594248

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine (CID 126667087) is 1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine is COc1cc(N2CCC[C@H]2CN(C)C)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is FHCXXTMBIIGDFX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-16(2)9-10-5-4-6-17(10)12-8-14(21-3)11(15)7-13(12)18(19)20/h7-8,10H,4-6,9H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine?
1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 358.24 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 126667087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).