N-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C20H27N3OS — CID 145471371

IUPACN-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCOCCN(C)Sc1cccc(CNC2CCCc3cccnc32)c1
InChIInChI=1S/C20H27N3OS/c1-23(12-13-24-2)25-18-9-3-6-16(14-18)15-22-19-10-4-7-17-8-5-11-21-20(17)19/h3,5-6,8-9,11,14,19,22H,4,7,10,12-13,15H2,1-2H3
InChIKeyQHVWHCVBHUEVJS-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.83
Rot. Bonds8

About N-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 145471371) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID145471371
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC NameN-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCOCCN(C)Sc1cccc(CNC2CCCc3cccnc32)c1
InChIInChI=1S/C20H27N3OS/c1-23(12-13-24-2)25-18-9-3-6-16(14-18)15-22-19-10-4-7-17-8-5-11-21-20(17)19/h3,5-6,8-9,11,14,19,22H,4,7,10,12-13,15H2,1-2H3
InChIKeyQHVWHCVBHUEVJS-UHFFFAOYSA-N
XLogP3.83
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 79078877
(8S)-N-benzyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 11736560
N-[[4-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 71026047
N-[4-(2-methoxyethyl)phenyl]-N-methyl-4-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzenesulfonamide
CID 71050433
N-[[4-(2-methoxyphenyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 142661060
N-benzyl-3-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzenesulfonamide
CID 59826223
N-[[5-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]pyrazin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 74539206
N-(2,2-dimethoxyethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 79080071
N-benzyl-N-methyl-4-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzenesulfonamide
CID 71050435
N-prop-2-ynyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 79079711
N-(cyclopentylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 79079348
N',N'-diethyl-N-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]ethane-1,2-diamine
CID 97132888

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 145471371) is N-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is COCCN(C)Sc1cccc(CNC2CCCc3cccnc32)c1.
What is the InChIKey of N-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is QHVWHCVBHUEVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-23(12-13-24-2)25-18-9-3-6-16(14-18)15-22-19-10-4-7-17-8-5-11-21-20(17)19/h3,5-6,8-9,11,14,19,22H,4,7,10,12-13,15H2,1-2H3.
What are the key properties of N-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 357.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-methoxyethyl(methyl)amino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 145471371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).