N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine

C17H27NS — CID 66346860

IUPACN-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1cccc(SC2CC(C)CC(C)C2)c1
InChIInChI=1S/C17H27NS/c1-4-18-12-15-6-5-7-16(11-15)19-17-9-13(2)8-14(3)10-17/h5-7,11,13-14,17-18H,4,8-10,12H2,1-3H3
InChIKeyWRWBNAAZIPHSRP-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.71
Rot. Bonds5

About N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine

N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine (PubChem CID 66346860) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine
PubChem CID66346860
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC NameN-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1cccc(SC2CC(C)CC(C)C2)c1
InChIInChI=1S/C17H27NS/c1-4-18-12-15-6-5-7-16(11-15)19-17-9-13(2)8-14(3)10-17/h5-7,11,13-14,17-18H,4,8-10,12H2,1-3H3
InChIKeyWRWBNAAZIPHSRP-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 66349500
N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine
CID 79906991
4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol
CID 66347455
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
1-[4-(3,5-dimethylcyclohexyl)sulfanylphenyl]-N-methylmethanamine
CID 113384763
2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
CID 66347852
1-(3-cyclohexylsulfanylphenyl)-N-methylmethanamine
CID 66349185
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
N-cyclopentyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66349004
N-[(3-ethylphenyl)methyl]ethanamine
CID 79003665
N-ethyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66348230
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylethanamine
CID 66349608

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine (CID 66346860) is N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine is CCNCc1cccc(SC2CC(C)CC(C)C2)c1.
What is the InChIKey of N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine?
The InChIKey is WRWBNAAZIPHSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-4-18-12-15-6-5-7-16(11-15)19-17-9-13(2)8-14(3)10-17/h5-7,11,13-14,17-18H,4,8-10,12H2,1-3H3.
What are the key properties of N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine?
N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine has a molecular weight of 277.48 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine is sourced from PubChem (CID 66346860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).