4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine

C16H27NOS — CID 115660473

IUPAC4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine
SMILESCCCOc1ccc(CNC(C)CCSCC)cc1
InChIInChI=1S/C16H27NOS/c1-4-11-18-16-8-6-15(7-9-16)13-17-14(3)10-12-19-5-2/h6-9,14,17H,4-5,10-13H2,1-3H3
InChIKeyJZZNXBGJHSWVQP-UHFFFAOYSA-N
MW281.46 g/mol
LogP4.10
Rot. Bonds10

About 4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine

4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine (PubChem CID 115660473) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine
PubChem CID115660473
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine
SMILESCCCOc1ccc(CNC(C)CCSCC)cc1
InChIInChI=1S/C16H27NOS/c1-4-11-18-16-8-6-15(7-9-16)13-17-14(3)10-12-19-5-2/h6-9,14,17H,4-5,10-13H2,1-3H3
InChIKeyJZZNXBGJHSWVQP-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
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

4-methoxy-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 62733175
(2S)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610490
(2R)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610492
2-[(4-propoxyphenyl)methylamino]propan-1-ol
CID 43499524
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide
CID 115660454
(2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine
CID 113498432
N-[(4-ethoxyphenyl)methyl]hexan-2-amine
CID 62197866
N-[[4-(2-ethylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113473373
2-[(4-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312708
N-[(4-ethoxyphenyl)methyl]octan-2-amine
CID 43220759
5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol
CID 115660415
(1R)-1-(4-methylphenyl)-N-[(4-propoxyphenyl)methyl]ethanamine
CID 81347006

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine?
The IUPAC name of 4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine (CID 115660473) is 4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for 4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine?
The canonical SMILES for 4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine is CCCOc1ccc(CNC(C)CCSCC)cc1.
What is the InChIKey of 4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine?
The InChIKey is JZZNXBGJHSWVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-4-11-18-16-8-6-15(7-9-16)13-17-14(3)10-12-19-5-2/h6-9,14,17H,4-5,10-13H2,1-3H3.
What are the key properties of 4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine?
4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine has a molecular weight of 281.46 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 115660473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).