2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine

C14H21Cl2NOS — CID 63517902

IUPAC2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine
SMILESCCCCOCCNCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H21Cl2NOS/c1-2-3-8-18-9-6-17-7-10-19-14-11-12(15)4-5-13(14)16/h4-5,11,17H,2-3,6-10H2,1H3
InChIKeyLOAKMTXREOIPJS-UHFFFAOYSA-N
MW322.30 g/mol
LogP4.49
Rot. Bonds10

About 2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine

2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine (PubChem CID 63517902) has the molecular formula C14H21Cl2NOS and a molecular weight of 322.30 g/mol. Its IUPAC name is 2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine.

Molecular Properties

Compound Name2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine
PubChem CID63517902
Molecular FormulaC14H21Cl2NOS
Molecular Weight322.30 g/mol
Exact Mass321.07
IUPAC Name2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine
SMILESCCCCOCCNCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H21Cl2NOS/c1-2-3-8-18-9-6-17-7-10-19-14-11-12(15)4-5-13(14)16/h4-5,11,17H,2-3,6-10H2,1H3
InChIKeyLOAKMTXREOIPJS-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 54.49
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-butoxy-N-[2-(2,4-dichlorophenoxy)ethyl]ethanamine
CID 62571535
3-(2,5-dichlorophenyl)sulfanyl-N-ethylpropan-1-amine
CID 61386021
2-(2-butoxyethylsulfanyl)-4-chloroaniline
CID 79528406
N-(2-butoxyethyl)-1-(2,5-dichlorophenyl)ethanamine
CID 61169291
N-[2-(2-chlorophenyl)sulfanylethyl]butan-1-amine
CID 62583171
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
CID 55026692
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
CID 55026719
2-butoxy-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]ethanamine
CID 55092352
2-butoxy-N-(2-thiophen-2-ylsulfanylethyl)ethanamine
CID 62578159
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
N-[2-(4-chlorophenyl)sulfanylethyl]hexan-1-amine
CID 60661954
1-chloro-4-(4-chlorophenoxy)-2-propylsulfanylbenzene
CID 71398745

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine?
The IUPAC name of 2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine (CID 63517902) is 2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine.
What is the SMILES notation for 2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine?
The canonical SMILES for 2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine is CCCCOCCNCCSc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine?
The InChIKey is LOAKMTXREOIPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NOS/c1-2-3-8-18-9-6-17-7-10-19-14-11-12(15)4-5-13(14)16/h4-5,11,17H,2-3,6-10H2,1H3.
What are the key properties of 2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine?
2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine has a molecular weight of 322.30 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine is sourced from PubChem (CID 63517902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).