4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine

C16H21NS — CID 113348664

IUPAC4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESC#CCSCCNC1CCC(C)c2ccccc21
InChIInChI=1S/C16H21NS/c1-3-11-18-12-10-17-16-9-8-13(2)14-6-4-5-7-15(14)16/h1,4-7,13,16-17H,8-12H2,2H3
InChIKeySLFPFXDZTXTLKC-UHFFFAOYSA-N
MW259.42 g/mol
LogP3.58
Rot. Bonds5

About 4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine

4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 113348664) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID113348664
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESC#CCSCCNC1CCC(C)c2ccccc21
InChIInChI=1S/C16H21NS/c1-3-11-18-12-10-17-16-9-8-13(2)14-6-4-5-7-15(14)16/h1,4-7,13,16-17H,8-12H2,2H3
InChIKeySLFPFXDZTXTLKC-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine
CID 106426589
1-(2-prop-2-ynylsulfanylethylamino)-2,3-dihydro-1H-inden-4-ol
CID 106426048
N'-cyclopropyl-N'-methyl-N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine
CID 115418399
N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115891492
1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 114187502
N-(2-methoxyethyl)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 81301213
N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115418093
4-methyl-N-(4-methylpentyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115418329
4-methyl-N-pent-4-yn-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115725315
N-[2-(cyclopenten-1-yl)ethyl]-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 106170157
4-methyl-N-[2-(oxolan-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 81297954
2-N,2-N-dimethyl-1-N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)propane-1,2-diamine
CID 81344254

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine (CID 113348664) is 4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine is C#CCSCCNC1CCC(C)c2ccccc21.
What is the InChIKey of 4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is SLFPFXDZTXTLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-3-11-18-12-10-17-16-9-8-13(2)14-6-4-5-7-15(14)16/h1,4-7,13,16-17H,8-12H2,2H3.
What are the key properties of 4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 259.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 113348664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).