9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol

C18H31NOS — CID 105344151

IUPAC9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol
SMILESCOc1ccc(CN(C)CCCCCCCCCS)cc1
InChIInChI=1S/C18H31NOS/c1-19(14-8-6-4-3-5-7-9-15-21)16-17-10-12-18(20-2)13-11-17/h10-13,21H,3-9,14-16H2,1-2H3
InChIKeyLIRMAKGMYSQTLY-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.79
Rot. Bonds12

About 9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol

9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol (PubChem CID 105344151) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol
PubChem CID105344151
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC Name9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol
SMILESCOc1ccc(CN(C)CCCCCCCCCS)cc1
InChIInChI=1S/C18H31NOS/c1-19(14-8-6-4-3-5-7-9-15-21)16-17-10-12-18(20-2)13-11-17/h10-13,21H,3-9,14-16H2,1-2H3
InChIKeyLIRMAKGMYSQTLY-UHFFFAOYSA-N
XLogP4.79
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417517
9-[benzyl(methyl)amino]nonane-1-thiol
CID 105344021
N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 122609914
N-cyclopropyl-N'-[(4-methoxyphenyl)methyl]-N'-methylpentane-1,5-diamine
CID 62435033
9-[methyl(pyridin-4-ylmethyl)amino]nonane-1-thiol
CID 105344064
N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)pentane-1,5-diamine
CID 62435035
6-(4-methoxyphenyl)hexane-1-thiol
CID 10799192
4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide
CID 61420617
N-cyclopropyl-N'-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 55071227
N-benzyl-3-[(4-methoxyphenyl)methoxy]-N-methylpropan-1-amine
CID 14909645
N'-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]butanimidamide
CID 61420527
N-cyclopentyl-N'-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 62563443

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol?
The IUPAC name of 9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol (CID 105344151) is 9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol.
What is the SMILES notation for 9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol?
The canonical SMILES for 9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol is COc1ccc(CN(C)CCCCCCCCCS)cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol?
The InChIKey is LIRMAKGMYSQTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-19(14-8-6-4-3-5-7-9-15-21)16-17-10-12-18(20-2)13-11-17/h10-13,21H,3-9,14-16H2,1-2H3.
What are the key properties of 9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol?
9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol has a molecular weight of 309.52 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol is sourced from PubChem (CID 105344151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).