N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine

C16H27NOS — CID 62770036

IUPACN-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine
SMILESCCOCCCNCC(C)SCc1ccccc1C
InChIInChI=1S/C16H27NOS/c1-4-18-11-7-10-17-12-15(3)19-13-16-9-6-5-8-14(16)2/h5-6,8-9,15,17H,4,7,10-13H2,1-3H3
InChIKeySIGQOWPCHDCECW-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.63
Rot. Bonds10

About N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine

N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine (PubChem CID 62770036) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine
PubChem CID62770036
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC NameN-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine
SMILESCCOCCCNCC(C)SCc1ccccc1C
InChIInChI=1S/C16H27NOS/c1-4-18-11-7-10-17-12-15(3)19-13-16-9-6-5-8-14(16)2/h5-6,8-9,15,17H,4,7,10-13H2,1-3H3
InChIKeySIGQOWPCHDCECW-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)propan-1-amine
CID 103289869
N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine
CID 62770035
N-(3-ethoxypropyl)-2-(2-ethylphenoxy)propan-1-amine
CID 62598795
N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 55092498
N-(3-ethoxypropyl)-2-(5-methylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 62581950
2-N-[(2-bromophenyl)methyl]-1-N-(3-ethoxypropyl)-2-N-methylpropane-1,2-diamine
CID 62567995
N'-(2,2-diphenylethyl)-N-(3-ethoxypropyl)ethane-1,2-diamine
CID 10381752
3-ethoxy-N-[2-(2-methylphenoxy)ethyl]propan-1-amine
CID 55024091
2-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 115659346
2-(3,4-dimethylphenoxy)-N-(3-ethoxypropyl)propan-1-amine
CID 62572748
2-(2-ethoxyphenoxy)-N-(3-ethoxypropyl)propan-1-amine
CID 62572264
1-(3-ethoxypropylamino)-4-methylpentan-2-ol
CID 107152558

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine?
The IUPAC name of N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine (CID 62770036) is N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine?
The canonical SMILES for N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine is CCOCCCNCC(C)SCc1ccccc1C.
What is the InChIKey of N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine?
The InChIKey is SIGQOWPCHDCECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-4-18-11-7-10-17-12-15(3)19-13-16-9-6-5-8-14(16)2/h5-6,8-9,15,17H,4,7,10-13H2,1-3H3.
What are the key properties of N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine?
N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine has a molecular weight of 281.46 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 62770036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).