1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine

C16H25BrN2 — CID 82968326

IUPAC1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1N1CC(C)C(C)C1
InChIInChI=1S/C16H25BrN2/c1-5-18-13(4)15-7-6-14(17)8-16(15)19-9-11(2)12(3)10-19/h6-8,11-13,18H,5,9-10H2,1-4H3
InChIKeySENCXJYWTDPSPF-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.21
Rot. Bonds4

About 1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine

1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine (PubChem CID 82968326) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine
PubChem CID82968326
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1N1CC(C)C(C)C1
InChIInChI=1S/C16H25BrN2/c1-5-18-13(4)15-7-6-14(17)8-16(15)19-9-11(2)12(3)10-19/h6-8,11-13,18H,5,9-10H2,1-4H3
InChIKeySENCXJYWTDPSPF-UHFFFAOYSA-N
XLogP4.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 82968312
1-[4-bromo-2-(3-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 82972044
N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 82955060
1-[5-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-N-ethylethanamine
CID 104959026
1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 82956361
[1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol
CID 102781820
1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine
CID 82971896
1-[4-bromo-2-[1-(ethylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958887
4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889329
N-[[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 79188467
1-[5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 102958978
1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine
CID 82969763

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine (CID 82968326) is 1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1N1CC(C)C(C)C1.
What is the InChIKey of 1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine?
The InChIKey is SENCXJYWTDPSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-5-18-13(4)15-7-6-14(17)8-16(15)19-9-11(2)12(3)10-19/h6-8,11-13,18H,5,9-10H2,1-4H3.
What are the key properties of 1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine?
1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine has a molecular weight of 325.29 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 82968326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).