N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine

C18H29BrN2 — CID 83220102

IUPACN-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1N1C(C)CCC1CC
InChIInChI=1S/C18H29BrN2/c1-5-11-20-14(4)17-10-8-15(19)12-18(17)21-13(3)7-9-16(21)6-2/h8,10,12-14,16,20H,5-7,9,11H2,1-4H3
InChIKeyGKKMNBSNLVOQKS-UHFFFAOYSA-N
MW353.35 g/mol
LogP5.28
Rot. Bonds6

About N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine

N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine (PubChem CID 83220102) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
PubChem CID83220102
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC NameN-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1N1C(C)CCC1CC
InChIInChI=1S/C18H29BrN2/c1-5-11-20-14(4)17-10-8-15(19)12-18(17)21-13(3)7-9-16(21)6-2/h8,10,12-14,16,20H,5-7,9,11H2,1-4H3
InChIKeyGKKMNBSNLVOQKS-UHFFFAOYSA-N
XLogP5.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.35
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-ethyl-5-methylpyrrolidin-1-yl)-2-[1-(propylamino)ethyl]phenol
CID 83219375
N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 82955060
1-[5-bromo-2-(bromomethyl)phenyl]-2-ethyl-5-methylpyrrolidine
CID 107084963
4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline
CID 83218584
1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone
CID 83218859
N-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
CID 82955061
N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 82967842
N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
CID 82971808
N-[1-[2-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 83221091
N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82970060
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
N-[1-[5-bromo-2-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 82954401

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine (CID 83220102) is N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Br)cc1N1C(C)CCC1CC.
What is the InChIKey of N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is GKKMNBSNLVOQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-5-11-20-14(4)17-10-8-15(19)12-18(17)21-13(3)7-9-16(21)6-2/h8,10,12-14,16,20H,5-7,9,11H2,1-4H3.
What are the key properties of N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine?
N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 353.35 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 83220102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).