3-(6-methoxyisoquinolin-1-yl)butan-1-amine

C14H18N2O — CID 116995375

IUPAC3-(6-methoxyisoquinolin-1-yl)butan-1-amine
SMILESCOc1ccc2c(C(C)CCN)nccc2c1
InChIInChI=1S/C14H18N2O/c1-10(5-7-15)14-13-4-3-12(17-2)9-11(13)6-8-16-14/h3-4,6,8-10H,5,7,15H2,1-2H3
InChIKeyAPRMSXOKNRFIST-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.70
Rot. Bonds4

About 3-(6-methoxyisoquinolin-1-yl)butan-1-amine

3-(6-methoxyisoquinolin-1-yl)butan-1-amine (PubChem CID 116995375) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(6-methoxyisoquinolin-1-yl)butan-1-amine.

Molecular Properties

Compound Name3-(6-methoxyisoquinolin-1-yl)butan-1-amine
PubChem CID116995375
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-(6-methoxyisoquinolin-1-yl)butan-1-amine
SMILESCOc1ccc2c(C(C)CCN)nccc2c1
InChIInChI=1S/C14H18N2O/c1-10(5-7-15)14-13-4-3-12(17-2)9-11(13)6-8-16-14/h3-4,6,8-10H,5,7,15H2,1-2H3
InChIKeyAPRMSXOKNRFIST-UHFFFAOYSA-N
XLogP2.70
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-(6-methoxyisoquinolin-1-yl)-(4-methoxyphenyl)methanol
CID 125482431
1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine
CID 106540710
3-N-(7-methoxyisoquinolin-1-yl)-3-N-methylbutane-1,3-diamine
CID 106536587
2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid
CID 116995460
N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543022
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
N-butan-2-yl-6-methoxyisoquinolin-1-amine
CID 106537166
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
4-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
CID 106543464
4-[(6-methoxyisoquinolin-1-yl)-methylamino]butan-2-ol
CID 106541598
6-methoxy-N-(4-methylpentan-2-yl)isoquinolin-1-amine
CID 106537504
6-methoxy-N-(2-methylpentan-3-yl)isoquinolin-1-amine
CID 106538043

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxyisoquinolin-1-yl)butan-1-amine?
The IUPAC name of 3-(6-methoxyisoquinolin-1-yl)butan-1-amine (CID 116995375) is 3-(6-methoxyisoquinolin-1-yl)butan-1-amine.
What is the SMILES notation for 3-(6-methoxyisoquinolin-1-yl)butan-1-amine?
The canonical SMILES for 3-(6-methoxyisoquinolin-1-yl)butan-1-amine is COc1ccc2c(C(C)CCN)nccc2c1.
What is the InChIKey of 3-(6-methoxyisoquinolin-1-yl)butan-1-amine?
The InChIKey is APRMSXOKNRFIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10(5-7-15)14-13-4-3-12(17-2)9-11(13)6-8-16-14/h3-4,6,8-10H,5,7,15H2,1-2H3.
What are the key properties of 3-(6-methoxyisoquinolin-1-yl)butan-1-amine?
3-(6-methoxyisoquinolin-1-yl)butan-1-amine has a molecular weight of 230.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxyisoquinolin-1-yl)butan-1-amine is sourced from PubChem (CID 116995375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).