1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine

C14H20BrN3O2 — CID 107082885

IUPAC1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CCCN1c1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O2/c1-16(2)10-12-4-3-7-17(12)13-6-5-11(9-15)8-14(13)18(19)20/h5-6,8,12H,3-4,7,9-10H2,1-2H3
InChIKeyKLHHWQBZFKJBEM-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.02
Rot. Bonds5

About 1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine

1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine (PubChem CID 107082885) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
PubChem CID107082885
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CCCN1c1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O2/c1-16(2)10-12-4-3-7-17(12)13-6-5-11(9-15)8-14(13)18(19)20/h5-6,8,12H,3-4,7,9-10H2,1-2H3
InChIKeyKLHHWQBZFKJBEM-UHFFFAOYSA-N
XLogP3.02
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 114063586
1-[(2S)-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 126667087
1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine
CID 54885733
[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
1-[1-[5-(bromomethyl)-2-pyridinyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 107082892
4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine
CID 107080268
N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 52501124
1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane
CID 107084112
1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine
CID 107084203
6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404059
[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorophenyl]methanol
CID 62887739
1-[1-[4-(aminomethyl)-2-fluorophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62885527

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine (CID 107082885) is 1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine is CN(C)CC1CCCN1c1ccc(CBr)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is KLHHWQBZFKJBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-16(2)10-12-4-3-7-17(12)13-6-5-11(9-15)8-14(13)18(19)20/h5-6,8,12H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine?
1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 342.24 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 107082885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).