N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine

C18H29NOS — CID 66349500

IUPACN-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(SC2CC(C)CC(C)C2)c1
InChIInChI=1S/C18H29NOS/c1-14-9-15(2)11-18(10-14)21-17-6-4-5-16(12-17)13-19-7-8-20-3/h4-6,12,14-15,18-19H,7-11,13H2,1-3H3
InChIKeyYCYXKLDMHIDENB-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.34
Rot. Bonds7

About N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine

N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine (PubChem CID 66349500) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine
PubChem CID66349500
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC NameN-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(SC2CC(C)CC(C)C2)c1
InChIInChI=1S/C18H29NOS/c1-14-9-15(2)11-18(10-14)21-17-6-4-5-16(12-17)13-19-7-8-20-3/h4-6,12,14-15,18-19H,7-11,13H2,1-3H3
InChIKeyYCYXKLDMHIDENB-UHFFFAOYSA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine
CID 66346860
N-[[3-(3,5-dimethylcyclohexyl)oxyphenyl]methyl]-2-methoxyethanamine
CID 64735125
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylcyclopentan-1-ol
CID 66349318
2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 79562442
N-[[3-(difluoromethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348149
N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 106931174
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanamide
CID 66348346
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine
CID 66347565
2-methoxy-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 66347560
2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 66348148

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine (CID 66349500) is N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(SC2CC(C)CC(C)C2)c1.
What is the InChIKey of N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The InChIKey is YCYXKLDMHIDENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-14-9-15(2)11-18(10-14)21-17-6-4-5-16(12-17)13-19-7-8-20-3/h4-6,12,14-15,18-19H,7-11,13H2,1-3H3.
What are the key properties of N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine has a molecular weight of 307.50 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66349500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).