N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine

C12H25NOS — CID 115729284

IUPACN-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NCCSCC1CC1)C(C)C
InChIInChI=1S/C12H25NOS/c1-10(2)12(8-14-3)13-6-7-15-9-11-4-5-11/h10-13H,4-9H2,1-3H3
InChIKeyDHLVBPWGIJOQHV-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.39
Rot. Bonds9

About N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine

N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine (PubChem CID 115729284) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine
PubChem CID115729284
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC NameN-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NCCSCC1CC1)C(C)C
InChIInChI=1S/C12H25NOS/c1-10(2)12(8-14-3)13-6-7-15-9-11-4-5-11/h10-13H,4-9H2,1-3H3
InChIKeyDHLVBPWGIJOQHV-UHFFFAOYSA-N
XLogP2.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.39
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-[2-(cyclopropylmethylsulfanyl)ethyl]-3-methoxybutan-2-amine
CID 115729286
1-ethoxy-N-(2-ethylsulfanylethyl)-3-methylbutan-2-amine
CID 103275869
1-methoxy-3-methyl-N-[(3-methylcyclopentyl)methyl]butan-2-amine
CID 107411988
N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-ethylsulfonylpropan-2-amine
CID 115901263
N-(2-fluoroethyl)-1-methoxy-3-methylbutan-2-amine
CID 80694202
N-(1-methoxy-3-methylbutan-2-yl)-5-methylhexan-1-amine
CID 81339100
N-(1-methoxy-3-methylbutan-2-yl)nonan-1-amine
CID 65049550
N'-ethyl-N-(1-methoxy-3-methylbutan-2-yl)-N'-propylethane-1,2-diamine
CID 115726254
3-ethyl-N-(1-methoxy-3-methylbutan-2-yl)cyclopentan-1-amine
CID 65047589
N-[(1-cyclopropylcyclopropyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 115895710
N-[2-(2,2-difluoroethoxy)ethyl]-1-methoxy-3-methylbutan-2-amine
CID 102978065
1-methoxy-3-methyl-N-pent-4-enylbutan-2-amine
CID 65049227

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine?
The IUPAC name of N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine (CID 115729284) is N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine is COCC(NCCSCC1CC1)C(C)C.
What is the InChIKey of N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine?
The InChIKey is DHLVBPWGIJOQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-10(2)12(8-14-3)13-6-7-15-9-11-4-5-11/h10-13H,4-9H2,1-3H3.
What are the key properties of N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine?
N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine has a molecular weight of 231.40 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-methoxy-3-methylbutan-2-amine is sourced from PubChem (CID 115729284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).