N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine

C13H23NOS — CID 60690765

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCCSCc1ccco1
InChIInChI=1S/C13H23NOS/c1-13(2,3)6-7-14-8-10-16-11-12-5-4-9-15-12/h4-5,9,14H,6-8,10-11H2,1-3H3
InChIKeyDDIDDIZKSJOLIN-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.54
Rot. Bonds7

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine (PubChem CID 60690765) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine
PubChem CID60690765
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCCSCc1ccco1
InChIInChI=1S/C13H23NOS/c1-13(2,3)6-7-14-8-10-16-11-12-5-4-9-15-12/h4-5,9,14H,6-8,10-11H2,1-3H3
InChIKeyDDIDDIZKSJOLIN-UHFFFAOYSA-N
XLogP3.54
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.54
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-(furan-2-ylmethoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62565570
4-ethoxy-N-[2-(furan-2-ylmethylsulfanyl)ethyl]butan-1-amine
CID 62577779
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
CID 60695995
2-(furan-2-ylmethylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663461
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methylbutan-2-amine
CID 62578853
2-(furan-2-ylmethylsulfanyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 60663460
N-[(5-chlorothiophen-2-yl)methyl]-2-(furan-2-ylmethylsulfanyl)ethanamine
CID 60690550
N-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentanamine
CID 60663449
1-ethyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 8769278
N-[2-(furan-2-ylmethylsulfanyl)ethyl]pentan-2-amine
CID 62577157
2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)-2-methylbutan-1-ol
CID 64821265
1-cyclopropyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]ethanamine
CID 62579053

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine (CID 60690765) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine is CC(C)(C)CCNCCSCc1ccco1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine?
The InChIKey is DDIDDIZKSJOLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-13(2,3)6-7-14-8-10-16-11-12-5-4-9-15-12/h4-5,9,14H,6-8,10-11H2,1-3H3.
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine has a molecular weight of 241.40 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 60690765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).