N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

C16H27NO2S — CID 43205741

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESCc1cc(C(C)NCCCOCC2CCCO2)c(C)s1
InChIInChI=1S/C16H27NO2S/c1-12-10-16(14(3)20-12)13(2)17-7-5-8-18-11-15-6-4-9-19-15/h10,13,15,17H,4-9,11H2,1-3H3
InChIKeyCIHYJHAIGHYJHE-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.60
Rot. Bonds8

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (PubChem CID 43205741) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
PubChem CID43205741
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESCc1cc(C(C)NCCCOCC2CCCO2)c(C)s1
InChIInChI=1S/C16H27NO2S/c1-12-10-16(14(3)20-12)13(2)17-7-5-8-18-11-15-6-4-9-19-15/h10,13,15,17H,4-9,11H2,1-3H3
InChIKeyCIHYJHAIGHYJHE-UHFFFAOYSA-N
XLogP3.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 81296850
5-methyl-2-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]phenol
CID 43205737
N-(1-cyclopropylethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43205697
N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43770023
N-[1-(2-methylpyrazol-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 106756981
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 47216645
1-(2,5-dimethylthiophen-3-yl)-N-methyl-2-(oxolan-2-yl)ethanamine
CID 65156217
3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile
CID 43770038
1-(2,5-dimethylthiophen-3-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 62386041
1,1-difluoro-N-[3-(oxolan-2-ylmethoxy)propyl]propan-2-amine
CID 102868081
1-(2,5-dimethylthiophen-3-yl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156219
1-(2,5-dimethylthiophen-3-yl)-N-(2-methoxyethyl)ethanamine
CID 43200659

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (CID 43205741) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is Cc1cc(C(C)NCCCOCC2CCCO2)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The InChIKey is CIHYJHAIGHYJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-12-10-16(14(3)20-12)13(2)17-7-5-8-18-11-15-6-4-9-19-15/h10,13,15,17H,4-9,11H2,1-3H3.
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is sourced from PubChem (CID 43205741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).