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

C16H25BrN2 — CID 82971808

IUPACN-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1N1CCC(C)C1
InChIInChI=1S/C16H25BrN2/c1-4-8-18-13(3)15-10-14(17)5-6-16(15)19-9-7-12(2)11-19/h5-6,10,12-13,18H,4,7-9,11H2,1-3H3
InChIKeyRDIIQQZNBMMHOS-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.36
Rot. Bonds5

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

N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine (PubChem CID 82971808) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
PubChem CID82971808
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC NameN-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1N1CCC(C)C1
InChIInChI=1S/C16H25BrN2/c1-4-8-18-13(3)15-10-14(17)5-6-16(15)19-9-7-12(2)11-19/h5-6,10,12-13,18H,4,7-9,11H2,1-3H3
InChIKeyRDIIQQZNBMMHOS-UHFFFAOYSA-N
XLogP4.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 82955648
N-[1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
CID 103534460
N-[1-[5-bromo-2-(3-ethylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 82956373
N-[1-[5-bromo-2-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 82954401
1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine
CID 82968313
1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethanol
CID 82969968
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
1-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-N-ethylethanamine
CID 103534496
1-[5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 102958978
N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 82955060
1-[2-(3-methylpyrrolidin-1-yl)phenyl]-N-propylpropan-1-amine
CID 112677950

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine (CID 82971808) is N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cc(Br)ccc1N1CCC(C)C1.
What is the InChIKey of N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is RDIIQQZNBMMHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-4-8-18-13(3)15-10-14(17)5-6-16(15)19-9-7-12(2)11-19/h5-6,10,12-13,18H,4,7-9,11H2,1-3H3.
What are the key properties of N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine?
N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 325.29 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 82971808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).