(1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine

C17H27BrN2 — CID 78992773

IUPAC(1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine
SMILESCCCC1CCCN(c2ccc([C@H](C)N)cc2Br)CC1
InChIInChI=1S/C17H27BrN2/c1-3-5-14-6-4-10-20(11-9-14)17-8-7-15(13(2)19)12-16(17)18/h7-8,12-14H,3-6,9-11,19H2,1-2H3/t13-,14?/m0/s1
InChIKeyMAOXEMKLHHUNMD-LSLKUGRBSA-N
MW339.32 g/mol
LogP4.88
Rot. Bonds4

About (1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine

(1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine (PubChem CID 78992773) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine
PubChem CID78992773
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC Name(1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine
SMILESCCCC1CCCN(c2ccc([C@H](C)N)cc2Br)CC1
InChIInChI=1S/C17H27BrN2/c1-3-5-14-6-4-10-20(11-9-14)17-8-7-15(13(2)19)12-16(17)18/h7-8,12-14H,3-6,9-11,19H2,1-2H3/t13-,14?/m0/s1
InChIKeyMAOXEMKLHHUNMD-LSLKUGRBSA-N
XLogP4.88
TPSA29.26 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 ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol
CID 78992812
1-[3-chloro-4-(4-propylpiperidin-1-yl)phenyl]ethanamine
CID 55132087
(1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63624095
(1S)-1-[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]ethanamine
CID 55190679
(1S)-1-[3-bromo-4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935793
3-bromo-4-(4-propylazepan-1-yl)benzaldehyde
CID 114062220
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]piperidin-3-ol
CID 78934473
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 62911018
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]piperidine-3-carboxamide
CID 78936049
(1R)-1-[3-bromo-4-(3,4-dimethylpiperidin-1-yl)phenyl]ethanamine
CID 104874422
1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62973068

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine (CID 78992773) is (1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine is CCCC1CCCN(c2ccc([C@H](C)N)cc2Br)CC1.
What is the InChIKey of (1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine?
The InChIKey is MAOXEMKLHHUNMD-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-3-5-14-6-4-10-20(11-9-14)17-8-7-15(13(2)19)12-16(17)18/h7-8,12-14H,3-6,9-11,19H2,1-2H3/t13-,14?/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine?
(1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine has a molecular weight of 339.32 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine is sourced from PubChem (CID 78992773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).