N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine

C16H25BrN2 — CID 54885884

IUPACN-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1N1CCCC1CC
InChIInChI=1S/C16H25BrN2/c1-3-9-18-12-13-7-8-14(17)11-16(13)19-10-5-6-15(19)4-2/h7-8,11,15,18H,3-6,9-10,12H2,1-2H3
InChIKeyKBFFOZXECFEGQV-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.33
Rot. Bonds6

About N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine

N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 54885884) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID54885884
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC NameN-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1N1CCCC1CC
InChIInChI=1S/C16H25BrN2/c1-3-9-18-12-13-7-8-14(17)11-16(13)19-10-5-6-15(19)4-2/h7-8,11,15,18H,3-6,9-10,12H2,1-2H3
InChIKeyKBFFOZXECFEGQV-UHFFFAOYSA-N
XLogP4.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]propan-2-amine
CID 63785737
N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 43280272
N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 63551604
[1-[5-bromo-2-(methylaminomethyl)phenyl]pyrrolidin-2-yl]methanol
CID 61411184
N-[[4-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114850723
5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline
CID 79310953
1-[5-bromo-2-(propylaminomethyl)phenyl]piperidin-4-ol
CID 43281090
[1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 63060243
4-bromo-2-(2-ethylpiperidin-1-yl)benzaldehyde
CID 43266612
N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 43373114
[1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol
CID 116635480
N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 63217536

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine (CID 54885884) is N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1N1CCCC1CC.
What is the InChIKey of N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is KBFFOZXECFEGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-3-9-18-12-13-7-8-14(17)11-16(13)19-10-5-6-15(19)4-2/h7-8,11,15,18H,3-6,9-10,12H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 325.29 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 54885884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).