N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine

C17H25NOS — CID 116506328

IUPACN-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C2CCC2)cc1)C1CSCCO1
InChIInChI=1S/C17H25NOS/c1-2-18-17(16-12-20-11-10-19-16)15-8-6-14(7-9-15)13-4-3-5-13/h6-9,13,16-18H,2-5,10-12H2,1H3
InChIKeyMPGYHGUSZGRSBX-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.74
Rot. Bonds5

About N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine

N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine (PubChem CID 116506328) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine
PubChem CID116506328
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC NameN-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C2CCC2)cc1)C1CSCCO1
InChIInChI=1S/C17H25NOS/c1-2-18-17(16-12-20-11-10-19-16)15-8-6-14(7-9-15)13-4-3-5-13/h6-9,13,16-18H,2-5,10-12H2,1H3
InChIKeyMPGYHGUSZGRSBX-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-cyclobutylphenyl)-(oxolan-2-yl)methyl]propan-1-amine
CID 116506194
N-[(4-cyclobutylphenyl)-cyclohexylmethyl]ethanamine
CID 116505979
N-[(4-cyclobutylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 116506203
N-[2,3-dihydrofuran-5-yl(1,4-oxathian-2-yl)methyl]ethanamine
CID 102651946
N-[3-bicyclo[3.1.0]hexanyl-(4-cyclobutylphenyl)methyl]ethanamine
CID 105044882
N-[1,4-oxathian-2-yl-(2,4,5-trimethylphenyl)methyl]ethanamine
CID 79962439
N-[(3-chlorothiophen-2-yl)-(1,4-oxathian-2-yl)methyl]ethanamine
CID 107360001
N-[1,4-oxathian-2-yl(quinolin-3-yl)methyl]ethanamine
CID 79963246
N-[(4-cyclobutylphenyl)-(3-methylcyclohexyl)methyl]ethanamine
CID 116506045
[(4-methylphenyl)-(1,4-oxathian-2-yl)methyl]hydrazine
CID 105249537
N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine
CID 79963651
(3-cyclobutylphenyl)-(1,4-oxathian-2-yl)methanamine
CID 114603995

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine (CID 116506328) is N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine is CCNC(c1ccc(C2CCC2)cc1)C1CSCCO1.
What is the InChIKey of N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine?
The InChIKey is MPGYHGUSZGRSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-2-18-17(16-12-20-11-10-19-16)15-8-6-14(7-9-15)13-4-3-5-13/h6-9,13,16-18H,2-5,10-12H2,1H3.
What are the key properties of N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine?
N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine has a molecular weight of 291.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine is sourced from PubChem (CID 116506328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).