(1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine

C19H25BrN2O — CID 67072949

IUPAC(1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine
SMILESCCC1([C@H](C)N)CCC(Oc2cc3ccncc3cc2Br)CC1
InChIInChI=1S/C19H25BrN2O/c1-3-19(13(2)21)7-4-16(5-8-19)23-18-11-14-6-9-22-12-15(14)10-17(18)20/h6,9-13,16H,3-5,7-8,21H2,1-2H3/t13-,16?,19?/m0/s1
InChIKeyJVSHUCSOAIMEPE-ISWZSGDOSA-N
MW377.33 g/mol
LogP5.06
Rot. Bonds4

About (1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine

(1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine (PubChem CID 67072949) has the molecular formula C19H25BrN2O and a molecular weight of 377.33 g/mol. Its IUPAC name is (1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine
PubChem CID67072949
Molecular FormulaC19H25BrN2O
Molecular Weight377.33 g/mol
Exact Mass376.12
IUPAC Name(1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine
SMILESCCC1([C@H](C)N)CCC(Oc2cc3ccncc3cc2Br)CC1
InChIInChI=1S/C19H25BrN2O/c1-3-19(13(2)21)7-4-16(5-8-19)23-18-11-14-6-9-22-12-15(14)10-17(18)20/h6,9-13,16H,3-5,7-8,21H2,1-2H3/t13-,16?,19?/m0/s1
InChIKeyJVSHUCSOAIMEPE-ISWZSGDOSA-N
XLogP5.06
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.33
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine?
The IUPAC name of (1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine (CID 67072949) is (1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine is CCC1([C@H](C)N)CCC(Oc2cc3ccncc3cc2Br)CC1.
What is the InChIKey of (1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine?
The InChIKey is JVSHUCSOAIMEPE-ISWZSGDOSA-N. The full InChI is InChI=1S/C19H25BrN2O/c1-3-19(13(2)21)7-4-16(5-8-19)23-18-11-14-6-9-22-12-15(14)10-17(18)20/h6,9-13,16H,3-5,7-8,21H2,1-2H3/t13-,16?,19?/m0/s1.
What are the key properties of (1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine?
(1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine has a molecular weight of 377.33 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(7-bromoisoquinolin-6-yl)oxy-1-ethylcyclohexyl]ethanamine is sourced from PubChem (CID 67072949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).