N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine

C14H21Cl2NO3S — CID 65094121

IUPACN-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Cl)cc(Cl)c1OCCCS(=O)(=O)CC
InChIInChI=1S/C14H21Cl2NO3S/c1-3-17-10-11-8-12(15)9-13(16)14(11)20-6-5-7-21(18,19)4-2/h8-9,17H,3-7,10H2,1-2H3
InChIKeyHQYOZXZKLRCVRJ-UHFFFAOYSA-N
MW354.30 g/mol
LogP3.31
Rot. Bonds9

About N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine

N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine (PubChem CID 65094121) has the molecular formula C14H21Cl2NO3S and a molecular weight of 354.30 g/mol. Its IUPAC name is N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine
PubChem CID65094121
Molecular FormulaC14H21Cl2NO3S
Molecular Weight354.30 g/mol
Exact Mass353.06
IUPAC NameN-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Cl)cc(Cl)c1OCCCS(=O)(=O)CC
InChIInChI=1S/C14H21Cl2NO3S/c1-3-17-10-11-8-12(15)9-13(16)14(11)20-6-5-7-21(18,19)4-2/h8-9,17H,3-7,10H2,1-2H3
InChIKeyHQYOZXZKLRCVRJ-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine
CID 81107142
N-[[3,5-dichloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]ethanamine
CID 64552689
N-[[3,5-dichloro-2-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]ethanamine
CID 103177633
N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006108
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]propan-1-amine
CID 43515784
N-[[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 54939665
N-[[3,5-dichloro-2-(2-pyridin-4-ylethoxy)phenyl]methyl]ethanamine
CID 60893022
2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]acetic acid
CID 66527432
4-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]butan-1-ol
CID 63057974
1-(3,5-dichloro-2-heptoxyphenyl)-N-methylmethanamine
CID 43515702
5-[[2,4-dichloro-6-(ethylaminomethyl)phenoxy]methyl]-1,3-oxazolidin-2-one
CID 60889826
N-[[3,5-dichloro-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449939

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine (CID 65094121) is N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine is CCNCc1cc(Cl)cc(Cl)c1OCCCS(=O)(=O)CC.
What is the InChIKey of N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine?
The InChIKey is HQYOZXZKLRCVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO3S/c1-3-17-10-11-8-12(15)9-13(16)14(11)20-6-5-7-21(18,19)4-2/h8-9,17H,3-7,10H2,1-2H3.
What are the key properties of N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine?
N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine has a molecular weight of 354.30 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 65094121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).