N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine

C18H29NS — CID 114603243

IUPACN-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCCC)c1cccc(C2CCC2)c1
InChIInChI=1S/C18H29NS/c1-3-11-19-18(14-20-12-4-2)17-10-6-9-16(13-17)15-7-5-8-15/h6,9-10,13,15,18-19H,3-5,7-8,11-12,14H2,1-2H3
InChIKeyOAVFXNNZAVCQMF-UHFFFAOYSA-N
MW291.50 g/mol
LogP5.14
Rot. Bonds9

About N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine

N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine (PubChem CID 114603243) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine
PubChem CID114603243
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC NameN-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCCC)c1cccc(C2CCC2)c1
InChIInChI=1S/C18H29NS/c1-3-11-19-18(14-20-12-4-2)17-10-6-9-16(13-17)15-7-5-8-15/h6,9-10,13,15,18-19H,3-5,7-8,11-12,14H2,1-2H3
InChIKeyOAVFXNNZAVCQMF-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclobutylphenyl)-3-methyl-N-propylbutan-1-amine
CID 114602675
N-[1-(3-cyclobutylphenyl)-2-cyclopropylethyl]propan-1-amine
CID 114604146
1-(3-cyclobutylphenyl)-N-ethyl-2-propan-2-ylsulfanylethanamine
CID 114603256
N-[(3-cyclobutylphenyl)-cyclohexylmethyl]propan-1-amine
CID 114602717
[1-(3-cyclobutylphenyl)-2-methylsulfanylethyl]hydrazine
CID 105213827
1-(3-cyclobutylphenyl)propylhydrazine
CID 105200963
1-(3-cyclobutylphenyl)-2-ethoxy-N-propylbutan-1-amine
CID 114604696
methyl 3-(3-cyclopropylphenyl)-3-(propylamino)propanoate
CID 79976702
1-(3-cyclobutylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 105053631
N-[(3-cyclobutylphenyl)-pyrazin-2-ylmethyl]propan-1-amine
CID 114602740
1-(3-cyclobutylphenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 114603052
1-(3-cyclobutylphenyl)-2-cyclopentyl-N-ethylethanamine
CID 105053655

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine (CID 114603243) is N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine is CCCNC(CSCCC)c1cccc(C2CCC2)c1.
What is the InChIKey of N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine?
The InChIKey is OAVFXNNZAVCQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-3-11-19-18(14-20-12-4-2)17-10-6-9-16(13-17)15-7-5-8-15/h6,9-10,13,15,18-19H,3-5,7-8,11-12,14H2,1-2H3.
What are the key properties of N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine?
N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine has a molecular weight of 291.50 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 114603243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).