N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine

C22H22N2S — CID 144615022

IUPACN-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine
SMILESCC(C)CC#Cc1ccc(SNCc2ccnc3ccccc23)cc1
InChIInChI=1S/C22H22N2S/c1-17(2)6-5-7-18-10-12-20(13-11-18)25-24-16-19-14-15-23-22-9-4-3-8-21(19)22/h3-4,8-15,17,24H,6,16H2,1-2H3
InChIKeyQWMLRUHCMDPYPO-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.43
Rot. Bonds5

About N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine

N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine (PubChem CID 144615022) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine.

Molecular Properties

Compound NameN-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine
PubChem CID144615022
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC NameN-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine
SMILESCC(C)CC#Cc1ccc(SNCc2ccnc3ccccc23)cc1
InChIInChI=1S/C22H22N2S/c1-17(2)6-5-7-18-10-12-20(13-11-18)25-24-16-19-14-15-23-22-9-4-3-8-21(19)22/h3-4,8-15,17,24H,6,16H2,1-2H3
InChIKeyQWMLRUHCMDPYPO-UHFFFAOYSA-N
XLogP5.43
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine
CID 144615007
N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine
CID 144614894
1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine
CID 144614844
3-(quinolin-4-ylmethylamino)pentanenitrile
CID 55251720
(2R)-2-N-(quinolin-4-ylmethyl)propane-1,2-diamine
CID 104868148
N-(quinolin-4-ylmethyl)ethanamine
CID 58978367
3-ethyl-N-(quinolin-4-ylmethyl)pentan-2-amine
CID 63852270
(2S)-3-methyl-2-(quinolin-4-ylmethylamino)butan-1-ol
CID 79253789
(1S)-1-(2-bromophenyl)-N-(quinolin-4-ylmethyl)ethanamine
CID 81378788
N-methoxy-1-quinolin-4-ylmethanamine
CID 79235633
1-[4-(quinolin-4-ylmethylsulfanyl)phenyl]ethanol
CID 79232543
1-(4-methylphenyl)-N-(quinolin-4-ylmethyl)ethanamine
CID 63850384

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine?
The IUPAC name of N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine (CID 144615022) is N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine.
What is the SMILES notation for N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine?
The canonical SMILES for N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine is CC(C)CC#Cc1ccc(SNCc2ccnc3ccccc23)cc1.
What is the InChIKey of N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine?
The InChIKey is QWMLRUHCMDPYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2S/c1-17(2)6-5-7-18-10-12-20(13-11-18)25-24-16-19-14-15-23-22-9-4-3-8-21(19)22/h3-4,8-15,17,24H,6,16H2,1-2H3.
What are the key properties of N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine?
N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine has a molecular weight of 346.50 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine is sourced from PubChem (CID 144615022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).