N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine

C15H21Cl2NS — CID 55026692

IUPACN-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(NCCSc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C15H21Cl2NS/c1-11-2-5-13(6-3-11)18-8-9-19-15-10-12(16)4-7-14(15)17/h4,7,10-11,13,18H,2-3,5-6,8-9H2,1H3
InChIKeyLBUIEUCLBGRLEK-UHFFFAOYSA-N
MW318.31 g/mol
LogP5.25
Rot. Bonds5

About N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine

N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine (PubChem CID 55026692) has the molecular formula C15H21Cl2NS and a molecular weight of 318.31 g/mol. Its IUPAC name is N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
PubChem CID55026692
Molecular FormulaC15H21Cl2NS
Molecular Weight318.31 g/mol
Exact Mass317.08
IUPAC NameN-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(NCCSc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C15H21Cl2NS/c1-11-2-5-13(6-3-11)18-8-9-19-15-10-12(16)4-7-14(15)17/h4,7,10-11,13,18H,2-3,5-6,8-9H2,1H3
InChIKeyLBUIEUCLBGRLEK-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.31
LogP ≤ 55.25
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-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine
CID 60683146
N-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 65316304
4-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]cyclohexan-1-amine
CID 107782542
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
CID 55026719
2-butoxy-N-[2-(2,5-dichlorophenyl)sulfanylethyl]ethanamine
CID 63517902
2-(cyclopropylamino)-4-(2,5-dichlorophenyl)sulfanylbutan-1-ol
CID 64807605
[2-(cyclopropylamino)-2-oxoethyl]-[2-(2,5-dichlorophenyl)sulfanylethyl]-methylazanium
CID 8909551
N-[1-cyclopentyl-2-(2,5-dichlorophenyl)sulfanylethyl]propan-1-amine
CID 104755214
N-[3-(2-chlorophenyl)sulfanylpropyl]cyclopropanamine
CID 61385919
3-(2,5-dichlorophenyl)sulfanyl-N-ethylpropan-1-amine
CID 61386021
2-(2,5-dichlorophenyl)sulfanyl-4-methyl-N-propylcyclohexan-1-amine
CID 64620847
N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
CID 62583747

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine?
The IUPAC name of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine (CID 55026692) is N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine is CC1CCC(NCCSc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine?
The InChIKey is LBUIEUCLBGRLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NS/c1-11-2-5-13(6-3-11)18-8-9-19-15-10-12(16)4-7-14(15)17/h4,7,10-11,13,18H,2-3,5-6,8-9H2,1H3.
What are the key properties of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine?
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine has a molecular weight of 318.31 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 55026692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).