N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

C15H29NS — CID 113473531

IUPACN-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCCSCCCNC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C15H29NS/c1-5-17-10-6-9-16-13-14(2,3)12-7-8-15(13,4)11-12/h12-13,16H,5-11H2,1-4H3
InChIKeyGFHCSRDLUOYSLK-UHFFFAOYSA-N
MW255.47 g/mol
LogP3.93
Rot. Bonds6

About N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 113473531) has the molecular formula C15H29NS and a molecular weight of 255.47 g/mol. Its IUPAC name is N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID113473531
Molecular FormulaC15H29NS
Molecular Weight255.47 g/mol
Exact Mass255.20
IUPAC NameN-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCCSCCCNC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C15H29NS/c1-5-17-10-6-9-16-13-14(2,3)12-7-8-15(13,4)11-12/h12-13,16H,5-11H2,1-4H3
InChIKeyGFHCSRDLUOYSLK-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]methanesulfonamide
CID 103894738
(1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine
CID 113302687
(1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400162
methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
CID 115400634
N'-methyl-N'-propan-2-yl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)propane-1,3-diamine
CID 106040859
2,2-dimethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanenitrile
CID 65253736
(1R,4S)-1,3,3-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine
CID 115400230
N',N'-di(propan-2-yl)-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine
CID 115400247
(1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 113302658
N-(2-tert-butylsulfonylethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 103902212
1,3,3-trimethyl-N-(2-methylidenebutyl)bicyclo[2.2.1]heptan-2-amine
CID 66047372
N,N-dimethyl-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanesulfonamide
CID 106335983

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 113473531) is N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is CCSCCCNC1C2(C)CCC(C2)C1(C)C.
What is the InChIKey of N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is GFHCSRDLUOYSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NS/c1-5-17-10-6-9-16-13-14(2,3)12-7-8-15(13,4)11-12/h12-13,16H,5-11H2,1-4H3.
What are the key properties of N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 255.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 113473531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).