1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine

C17H27BrN2 — CID 82968313

IUPAC1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Br)ccc1N1CCCC(C)CC1
InChIInChI=1S/C17H27BrN2/c1-4-19-14(3)16-12-15(18)7-8-17(16)20-10-5-6-13(2)9-11-20/h7-8,12-14,19H,4-6,9-11H2,1-3H3
InChIKeyDRDPGQSGYVGWAR-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.75
Rot. Bonds4

About 1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine

1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine (PubChem CID 82968313) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine
PubChem CID82968313
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC Name1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Br)ccc1N1CCCC(C)CC1
InChIInChI=1S/C17H27BrN2/c1-4-19-14(3)16-12-15(18)7-8-17(16)20-10-5-6-13(2)9-11-20/h7-8,12-14,19H,4-6,9-11H2,1-3H3
InChIKeyDRDPGQSGYVGWAR-UHFFFAOYSA-N
XLogP4.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]ethanol
CID 82970945
1-[4-bromo-2-[1-(ethylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958887
1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 82972475
N-[1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
CID 82971808
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
1-[5-bromo-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-ethylethanamine
CID 82971422
1-[5-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-N-ethylethanamine
CID 104959026
1-[4-[4-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 82956165
N-[1-[5-bromo-2-(3-ethylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 82956373
1-[4-bromo-2-(3-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 82972044
N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
CID 63622984

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine (CID 82968313) is 1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine is CCNC(C)c1cc(Br)ccc1N1CCCC(C)CC1.
What is the InChIKey of 1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine?
The InChIKey is DRDPGQSGYVGWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-4-19-14(3)16-12-15(18)7-8-17(16)20-10-5-6-13(2)9-11-20/h7-8,12-14,19H,4-6,9-11H2,1-3H3.
What are the key properties of 1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine?
1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine has a molecular weight of 339.32 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 82968313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).