N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine

C18H27NOS — CID 79562442

IUPACN-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(SCC2CC3CCC2C3)c1
InChIInChI=1S/C18H27NOS/c1-20-8-7-19-12-15-3-2-4-18(11-15)21-13-17-10-14-5-6-16(17)9-14/h2-4,11,14,16-17,19H,5-10,12-13H2,1H3
InChIKeySBXCJNYWFVDSAI-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.95
Rot. Bonds8

About N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine

N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 79562442) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID79562442
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC NameN-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(SCC2CC3CCC2C3)c1
InChIInChI=1S/C18H27NOS/c1-20-8-7-19-12-15-3-2-4-18(11-15)21-13-17-10-14-5-6-16(17)9-14/h2-4,11,14,16-17,19H,5-10,12-13H2,1H3
InChIKeySBXCJNYWFVDSAI-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.95
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-(2-bicyclo[2.2.1]heptanylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 79562169
2-methoxy-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 66347560
2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 116524181
N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 106931174
N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 66349500
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylcyclopentan-1-ol
CID 66349318
3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde
CID 79550608
2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 66348148
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
N-[[3-(difluoromethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348149
N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348142

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 79562442) is N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(SCC2CC3CCC2C3)c1.
What is the InChIKey of N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is SBXCJNYWFVDSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-20-8-7-19-12-15-3-2-4-18(11-15)21-13-17-10-14-5-6-16(17)9-14/h2-4,11,14,16-17,19H,5-10,12-13H2,1H3.
What are the key properties of N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 305.49 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79562442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).