N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine

C16H25BrN2O — CID 103534460

IUPACN-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1N1CCC(OC)C1
InChIInChI=1S/C16H25BrN2O/c1-4-8-18-12(2)15-10-13(17)5-6-16(15)19-9-7-14(11-19)20-3/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3
InChIKeyPCQRFFYFVJGADS-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.73
Rot. Bonds6

About N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine

N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine (PubChem CID 103534460) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
PubChem CID103534460
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC NameN-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1N1CCC(OC)C1
InChIInChI=1S/C16H25BrN2O/c1-4-8-18-12(2)15-10-13(17)5-6-16(15)19-9-7-14(11-19)20-3/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3
InChIKeyPCQRFFYFVJGADS-UHFFFAOYSA-N
XLogP3.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-N-ethylethanamine
CID 103534496
N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
CID 82971808
1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 82955648
N-[1-[5-bromo-2-(3-ethylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 82956373
1-[5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 102958978
N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 102959023
N-[1-[5-bromo-2-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 82954401
1-[4-bromo-2-[1-(ethylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958887
N-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
CID 82955061
N-[1-[2-(3-methoxypyrrolidin-1-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 103540233
1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine
CID 82968313
N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 43373114

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine (CID 103534460) is N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cc(Br)ccc1N1CCC(OC)C1.
What is the InChIKey of N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is PCQRFFYFVJGADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-4-8-18-12(2)15-10-13(17)5-6-16(15)19-9-7-14(11-19)20-3/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3.
What are the key properties of N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine?
N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 341.29 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 103534460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).