2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine

C17H21NOS — CID 19048210

IUPAC2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine
SMILESCCSCCNCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H21NOS/c1-2-20-13-12-18-14-15-8-10-17(11-9-15)19-16-6-4-3-5-7-16/h3-11,18H,2,12-14H2,1H3
InChIKeyGEHGCVCMBCAKSQ-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.32
Rot. Bonds8

About 2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine

2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine (PubChem CID 19048210) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine
PubChem CID19048210
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine
SMILESCCSCCNCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H21NOS/c1-2-20-13-12-18-14-15-8-10-17(11-9-15)19-16-6-4-3-5-7-16/h3-11,18H,2,12-14H2,1H3
InChIKeyGEHGCVCMBCAKSQ-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.32
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

N-[(4-phenoxyphenyl)methyl]pentan-1-amine
CID 10754466
N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane
CID 142139819
3-[(4-phenoxyphenyl)methylamino]propanenitrile
CID 115230861
2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
CID 60658282
3-ethyl-N-[(4-phenoxyphenyl)methyl]hex-5-en-1-amine
CID 134232561
N-[[4-(3-methylphenoxy)phenyl]methyl]propan-1-amine
CID 19069340
N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine
CID 130748244
N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine
CID 154146125
N-[(4-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658332
N-[[4-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282969
1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol
CID 115630878
triethyl-[(4-phenoxyphenyl)methyl]azanium
CID 19809811

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine (CID 19048210) is 2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine is CCSCCNCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine?
The InChIKey is GEHGCVCMBCAKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-2-20-13-12-18-14-15-8-10-17(11-9-15)19-16-6-4-3-5-7-16/h3-11,18H,2,12-14H2,1H3.
What are the key properties of 2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine?
2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine has a molecular weight of 287.43 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 19048210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).