N-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine

C16H27NS — CID 115833600

IUPACN-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine
SMILESCCCCCCC(NCC)c1ccc(SC)cc1
InChIInChI=1S/C16H27NS/c1-4-6-7-8-9-16(17-5-2)14-10-12-15(18-3)13-11-14/h10-13,16-17H,4-9H2,1-3H3
InChIKeyJPQFWEPYJFNQPL-UHFFFAOYSA-N
MW265.47 g/mol
LogP5.03
Rot. Bonds9

About N-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine

N-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine (PubChem CID 115833600) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is N-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine
PubChem CID115833600
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC NameN-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine
SMILESCCCCCCC(NCC)c1ccc(SC)cc1
InChIInChI=1S/C16H27NS/c1-4-6-7-8-9-16(17-5-2)14-10-12-15(18-3)13-11-14/h10-13,16-17H,4-9H2,1-3H3
InChIKeyJPQFWEPYJFNQPL-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.47
LogP ≤ 55.03
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

N-ethyl-1-(4-methylsulfanylphenyl)butan-1-amine
CID 114982360
1-(4-chlorophenyl)-N-ethylhexan-1-amine
CID 43488947
1-(4-butoxyphenyl)-N-ethylheptan-1-amine
CID 105125826
4-[1-(ethylamino)heptyl]-N,N-dimethylaniline
CID 105126485
N-ethyl-1-(4-propan-2-yloxyphenyl)octan-1-amine
CID 43492130
1-(3,4-diethylphenyl)-N-ethylheptan-1-amine
CID 114752651
1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine
CID 115567420
1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine
CID 82810387
N-ethyl-1-(4-iodophenyl)pentan-1-amine
CID 115832720
N-ethyl-1-(4-ethylphenyl)pentan-1-amine
CID 43491414
1-(4-ethylsulfanylphenyl)-N-methylnonan-1-amine
CID 106848917
N-ethyl-1-(6-methyl-3-pyridinyl)undecan-1-amine
CID 105138195

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine?
The IUPAC name of N-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine (CID 115833600) is N-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine.
What is the SMILES notation for N-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine?
The canonical SMILES for N-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine is CCCCCCC(NCC)c1ccc(SC)cc1.
What is the InChIKey of N-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine?
The InChIKey is JPQFWEPYJFNQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-4-6-7-8-9-16(17-5-2)14-10-12-15(18-3)13-11-14/h10-13,16-17H,4-9H2,1-3H3.
What are the key properties of N-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine?
N-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine has a molecular weight of 265.47 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methylsulfanylphenyl)heptan-1-amine is sourced from PubChem (CID 115833600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).