1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine

C17H28BrN3 — CID 63164194

IUPAC1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCCCNC(C)c1ccc(N2CCC(N(C)C)C2)c(Br)c1
InChIInChI=1S/C17H28BrN3/c1-5-9-19-13(2)14-6-7-17(16(18)11-14)21-10-8-15(12-21)20(3)4/h6-7,11,13,15,19H,5,8-10,12H2,1-4H3
InChIKeyVHGNWKQTTVNZQU-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.65
Rot. Bonds6

About 1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine

1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 63164194) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID63164194
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC Name1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCCCNC(C)c1ccc(N2CCC(N(C)C)C2)c(Br)c1
InChIInChI=1S/C17H28BrN3/c1-5-9-19-13(2)14-6-7-17(16(18)11-14)21-10-8-15(12-21)20(3)4/h6-7,11,13,15,19H,5,8-10,12H2,1-4H3
InChIKeyVHGNWKQTTVNZQU-UHFFFAOYSA-N
XLogP3.65
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 115965448
1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 82955648
N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 55130910
N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 102959023
N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
CID 63622984
1-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958895
1-[3-bromo-4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 55130530
1-[3-bromo-4-(3-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909668
1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 102958984
1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958837
5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol
CID 79591202
1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909723

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine (CID 63164194) is 1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine is CCCNC(C)c1ccc(N2CCC(N(C)C)C2)c(Br)c1.
What is the InChIKey of 1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is VHGNWKQTTVNZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3/c1-5-9-19-13(2)14-6-7-17(16(18)11-14)21-10-8-15(12-21)20(3)4/h6-7,11,13,15,19H,5,8-10,12H2,1-4H3.
What are the key properties of 1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 354.34 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 63164194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).