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

C18H29BrN2 — CID 82955061

IUPACN-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1N1CCCCCC1C
InChIInChI=1S/C18H29BrN2/c1-4-11-20-15(3)17-13-16(19)9-10-18(17)21-12-7-5-6-8-14(21)2/h9-10,13-15,20H,4-8,11-12H2,1-3H3
InChIKeySFGWYKURZHTQHC-UHFFFAOYSA-N
MW353.35 g/mol
LogP5.28
Rot. Bonds5

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

N-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine (PubChem CID 82955061) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is N-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
PubChem CID82955061
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC NameN-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1N1CCCCCC1C
InChIInChI=1S/C18H29BrN2/c1-4-11-20-15(3)17-13-16(19)9-10-18(17)21-12-7-5-6-8-14(21)2/h9-10,13-15,20H,4-8,11-12H2,1-3H3
InChIKeySFGWYKURZHTQHC-UHFFFAOYSA-N
XLogP5.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethanol
CID 82970582
N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
CID 82971808
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-[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-[2-(2,4-dimethylpiperidin-1-yl)-5-fluorophenyl]ethyl]propan-1-amine
CID 63534019
(2R)-1-(4-bromo-2-chlorophenyl)-2-methylpiperidine
CID 97103063
N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
CID 83220102
N-[1-(5-bromo-2-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 82968272
1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine
CID 82968313
N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 82955060

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine (CID 82955061) is N-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cc(Br)ccc1N1CCCCCC1C.
What is the InChIKey of N-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is SFGWYKURZHTQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-4-11-20-15(3)17-13-16(19)9-10-18(17)21-12-7-5-6-8-14(21)2/h9-10,13-15,20H,4-8,11-12H2,1-3H3.
What are the key properties of N-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine?
N-[1-[5-bromo-2-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 353.35 g/mol, XLogP of 5.28, 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-(2-methylazepan-1-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 82955061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).