5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine

C16H27NS — CID 55194967

IUPAC5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine
SMILESCc1ccccc1SCCNC(C)CCC(C)C
InChIInChI=1S/C16H27NS/c1-13(2)9-10-15(4)17-11-12-18-16-8-6-5-7-14(16)3/h5-8,13,15,17H,9-12H2,1-4H3
InChIKeyDHKNSEQHWMHFIP-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.50
Rot. Bonds8

About 5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine

5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine (PubChem CID 55194967) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine.

Molecular Properties

Compound Name5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine
PubChem CID55194967
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine
SMILESCc1ccccc1SCCNC(C)CCC(C)C
InChIInChI=1S/C16H27NS/c1-13(2)9-10-15(4)17-11-12-18-16-8-6-5-7-14(16)3/h5-8,13,15,17H,9-12H2,1-4H3
InChIKeyDHKNSEQHWMHFIP-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.50
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

5-methyl-N-(2-phenylethyl)hexan-2-amine
CID 43178595
N-benzyl-2-(2-methylphenyl)sulfanylethanamine
CID 55091993
N-[2-(2-fluorophenyl)sulfanylethyl]heptan-2-amine
CID 60688009
5-(2-methylphenyl)sulfanylpentan-2-amine
CID 64649281
5-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]hexan-2-amine
CID 62577409
4-fluoro-N-[2-(2-methylphenyl)sulfanylethyl]aniline
CID 62577601
N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine
CID 62576173
2-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-2-amine
CID 62576594
2-methyl-N-(5-methylhexan-2-yl)aniline
CID 43095435
N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-5-methylhexan-2-amine
CID 107782493
5-methyl-N-(3-phenylpropyl)hexan-2-amine
CID 43082174
4-phenyl-N-(2-phenylsulfanylethyl)butan-2-amine
CID 60975904

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine?
The IUPAC name of 5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine (CID 55194967) is 5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine.
What is the SMILES notation for 5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine?
The canonical SMILES for 5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine is Cc1ccccc1SCCNC(C)CCC(C)C.
What is the InChIKey of 5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine?
The InChIKey is DHKNSEQHWMHFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-13(2)9-10-15(4)17-11-12-18-16-8-6-5-7-14(16)3/h5-8,13,15,17H,9-12H2,1-4H3.
What are the key properties of 5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine?
5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine has a molecular weight of 265.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine is sourced from PubChem (CID 55194967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).