N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine

C16H27NS — CID 107887922

IUPACN-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SC(C)CCC)cc1
InChIInChI=1S/C16H27NS/c1-5-7-13(3)18-16-10-8-15(9-11-16)14(4)17-12-6-2/h8-11,13-14,17H,5-7,12H2,1-4H3
InChIKeyBMOAJBCBOKSSBU-UHFFFAOYSA-N
MW265.47 g/mol
LogP5.03
Rot. Bonds8

About N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine

N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 107887922) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID107887922
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC NameN-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SC(C)CCC)cc1
InChIInChI=1S/C16H27NS/c1-5-7-13(3)18-16-10-8-15(9-11-16)14(4)17-12-6-2/h8-11,13-14,17H,5-7,12H2,1-4H3
InChIKeyBMOAJBCBOKSSBU-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-(4-pentan-2-ylsulfanylphenyl)ethanamine
CID 107887917
N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 43286559
N-[1-(4-ethylphenyl)ethyl]propan-1-amine
CID 43185208
N-[1-(4-propylphenyl)ethyl]propan-1-amine
CID 43185206
N-(1-phenylethyl)propan-1-amine;hydrochloride
CID 16641251
N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 115518592
N-[1-(4-thiophen-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 43286478
methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate
CID 43617823
3-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]butan-1-amine
CID 43193079
ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate
CID 83052085
2-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine
CID 62584456
N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 107750893

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine (CID 107887922) is N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine is CCCNC(C)c1ccc(SC(C)CCC)cc1.
What is the InChIKey of N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is BMOAJBCBOKSSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-5-7-13(3)18-16-10-8-15(9-11-16)14(4)17-12-6-2/h8-11,13-14,17H,5-7,12H2,1-4H3.
What are the key properties of N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine?
N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 265.47 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 107887922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).