7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine

C16H22N2OS — CID 107756672

IUPAC7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine
SMILESCOc1ccc2cc(CSCCC(C)C)c(N)nc2c1
InChIInChI=1S/C16H22N2OS/c1-11(2)6-7-20-10-13-8-12-4-5-14(19-3)9-15(12)18-16(13)17/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,17,18)
InChIKeyYDYNUKFSNBDWOY-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.10
Rot. Bonds6

About 7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine

7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine (PubChem CID 107756672) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine.

Molecular Properties

Compound Name7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine
PubChem CID107756672
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine
SMILESCOc1ccc2cc(CSCCC(C)C)c(N)nc2c1
InChIInChI=1S/C16H22N2OS/c1-11(2)6-7-20-10-13-8-12-4-5-14(19-3)9-15(12)18-16(13)17/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,17,18)
InChIKeyYDYNUKFSNBDWOY-UHFFFAOYSA-N
XLogP4.10
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine?
The IUPAC name of 7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine (CID 107756672) is 7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine.
What is the SMILES notation for 7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine?
The canonical SMILES for 7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine is COc1ccc2cc(CSCCC(C)C)c(N)nc2c1.
What is the InChIKey of 7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine?
The InChIKey is YDYNUKFSNBDWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-11(2)6-7-20-10-13-8-12-4-5-14(19-3)9-15(12)18-16(13)17/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,17,18).
What are the key properties of 7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine?
7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine has a molecular weight of 290.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(3-methylbutylsulfanylmethyl)quinolin-2-amine is sourced from PubChem (CID 107756672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).