ethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine

C23H25N3 — CID 143030931

IUPACethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine
SMILESCC.CC(N)c1ccc(-c2ccc3cnccc3c2-n2cccc2)cc1
InChIInChI=1S/C21H19N3.C2H6/c1-15(22)16-4-6-17(7-5-16)19-9-8-18-14-23-11-10-20(18)21(19)24-12-2-3-13-24;1-2/h2-15H,22H2,1H3;1-2H3
InChIKeyBBDLVTMNKLQVFO-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.74
Rot. Bonds3

About ethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine

ethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine (PubChem CID 143030931) has the molecular formula C23H25N3 and a molecular weight of 343.47 g/mol. Its IUPAC name is ethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine.

Molecular Properties

Compound Nameethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine
PubChem CID143030931
Molecular FormulaC23H25N3
Molecular Weight343.47 g/mol
Exact Mass343.20
IUPAC Nameethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine
SMILESCC.CC(N)c1ccc(-c2ccc3cnccc3c2-n2cccc2)cc1
InChIInChI=1S/C21H19N3.C2H6/c1-15(22)16-4-6-17(7-5-16)19-9-8-18-14-23-11-10-20(18)21(19)24-12-2-3-13-24;1-2/h2-15H,22H2,1H3;1-2H3
InChIKeyBBDLVTMNKLQVFO-UHFFFAOYSA-N
XLogP5.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[5-(1,3-oxazol-5-yl)isoquinolin-6-yl]phenyl]ethanamine
CID 143030915
1-[4-(3-fluoro-4-pyridinyl)phenyl]ethanamine
CID 104738782
1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-N,N-dimethylethanamine
CID 11523202
1-(6-fluoroisoquinolin-5-yl)ethanamine
CID 82575682
2-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propan-1-ol
CID 11404431
3,8-phenanthroline
CID 13064691
ethane;molecular hydrogen;(1S)-1-pyridin-4-ylethanamine
CID 142237918
1-(4-quinolin-5-ylphenyl)ethanamine
CID 81224129
6-pyridin-3-ylisoquinolin-5-amine
CID 82583202
[4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride
CID 129114071
ethane;isoquinolin-5-amine
CID 143675367
(1R)-1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]ethanamine
CID 58524476

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine?
The IUPAC name of ethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine (CID 143030931) is ethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine.
What is the SMILES notation for ethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine?
The canonical SMILES for ethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine is CC.CC(N)c1ccc(-c2ccc3cnccc3c2-n2cccc2)cc1.
What is the InChIKey of ethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine?
The InChIKey is BBDLVTMNKLQVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3.C2H6/c1-15(22)16-4-6-17(7-5-16)19-9-8-18-14-23-11-10-20(18)21(19)24-12-2-3-13-24;1-2/h2-15H,22H2,1H3;1-2H3.
What are the key properties of ethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine?
ethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine has a molecular weight of 343.47 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(5-pyrrol-1-ylisoquinolin-6-yl)phenyl]ethanamine is sourced from PubChem (CID 143030931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).