N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine

C16H27NS — CID 114122254

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCC(NC(C)C2CC3C=CC2C3)C1
InChIInChI=1S/C16H27NS/c1-11(16-9-12-6-7-13(16)8-12)17-14-4-3-5-15(10-14)18-2/h6-7,11-17H,3-5,8-10H2,1-2H3
InChIKeyFOEGYOUIFMBDNJ-UHFFFAOYSA-N
MW265.47 g/mol
LogP3.85
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine (PubChem CID 114122254) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine
PubChem CID114122254
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCC(NC(C)C2CC3C=CC2C3)C1
InChIInChI=1S/C16H27NS/c1-11(16-9-12-6-7-13(16)8-12)17-14-4-3-5-15(10-14)18-2/h6-7,11-17H,3-5,8-10H2,1-2H3
InChIKeyFOEGYOUIFMBDNJ-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylcyclopentan-1-amine
CID 114543889
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-3-amine
CID 63924297
2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]cyclopentane-1-carbonitrile
CID 55153862
N-(1-cyclopropylethyl)-3-methylsulfanylcyclopentan-1-amine
CID 115677390
N-[1-(2-bromophenyl)ethyl]-3-methylsulfanylcyclohexan-1-amine
CID 114122278
3-methylsulfanyl-N-(4,4,4-trifluorobutan-2-yl)cyclohexan-1-amine
CID 115721245
3-methylsulfanyl-N-(1-phenylpropyl)cyclohexan-1-amine
CID 103784503
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-ethyl-2-methylcyclopentan-1-amine
CID 64921558
N-(4-methylpentyl)-3-methylsulfanylcyclohexan-1-amine
CID 102672223
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(cyclohexylmethyl)ethanamine
CID 43775634
2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide
CID 114123114
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(3-methylcyclohexyl)methyl]ethanamine
CID 114129792

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine (CID 114122254) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine is CSC1CCCC(NC(C)C2CC3C=CC2C3)C1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine?
The InChIKey is FOEGYOUIFMBDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-11(16-9-12-6-7-13(16)8-12)17-14-4-3-5-15(10-14)18-2/h6-7,11-17H,3-5,8-10H2,1-2H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine has a molecular weight of 265.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 114122254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).