1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine

C13H21NS — CID 107267492

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
SMILESCSC1(CNCC2CC3C=CC2C3)CC1
InChIInChI=1S/C13H21NS/c1-15-13(4-5-13)9-14-8-12-7-10-2-3-11(12)6-10/h2-3,10-12,14H,4-9H2,1H3
InChIKeyZKEXOYPASZAYED-UHFFFAOYSA-N
MW223.38 g/mol
LogP2.68
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine (PubChem CID 107267492) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
PubChem CID107267492
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
SMILESCSC1(CNCC2CC3C=CC2C3)CC1
InChIInChI=1S/C13H21NS/c1-15-13(4-5-13)9-14-8-12-7-10-2-3-11(12)6-10/h2-3,10-12,14H,4-9H2,1H3
InChIKeyZKEXOYPASZAYED-UHFFFAOYSA-N
XLogP2.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 52.68
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

{Bicyclo[2.2.1]hept-5-en-2-ylmethyl}(butyl)amine
CID 19753053
({Bicyclo[2.2.1]hept-5-en-2-yl}methyl)(propyl)amine
CID 14921525
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 103745190
2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate
CID 20649859
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine
CID 43225176
({Bicyclo[2.2.1]hept-5-en-2-yl}methyl)(2-methylpropyl)amine
CID 43225180
(2S)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,3-dimethylbutan-1-amine
CID 59084829
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine;molecular hydrogen
CID 156748858
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine;ethane;molecular hydrogen
CID 156748963
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]ethanamine
CID 15854280
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]ethanamine
CID 15854281
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,3-dimethylbutan-1-amine
CID 21355590

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine (CID 107267492) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine is CSC1(CNCC2CC3C=CC2C3)CC1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine?
The InChIKey is ZKEXOYPASZAYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-15-13(4-5-13)9-14-8-12-7-10-2-3-11(12)6-10/h2-3,10-12,14H,4-9H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine has a molecular weight of 223.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine is sourced from PubChem (CID 107267492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).