4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline

C16H25NO — CID 82833888

IUPAC4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline
SMILESCCC(C)c1ccc(NCC2CCC(C)O2)cc1
InChIInChI=1S/C16H25NO/c1-4-12(2)14-6-8-15(9-7-14)17-11-16-10-5-13(3)18-16/h6-9,12-13,16-17H,4-5,10-11H2,1-3H3
InChIKeyGFZOZQRFBQPDGQ-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.18
Rot. Bonds5

About 4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline

4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline (PubChem CID 82833888) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline
PubChem CID82833888
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline
SMILESCCC(C)c1ccc(NCC2CCC(C)O2)cc1
InChIInChI=1S/C16H25NO/c1-4-12(2)14-6-8-15(9-7-14)17-11-16-10-5-13(3)18-16/h6-9,12-13,16-17H,4-5,10-11H2,1-3H3
InChIKeyGFZOZQRFBQPDGQ-UHFFFAOYSA-N
XLogP4.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-4-[(5-methyloxolan-2-yl)methylamino]benzenesulfonamide
CID 82836544
4-[(5-methyloxolan-2-yl)methylamino]benzenesulfonamide
CID 82834419
4-butan-2-yl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62655648
5-[4-[(5-methyloxolan-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
CID 82833702
N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 82834674
N-[(5-methyloxolan-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-amine
CID 114262629
1-(4-tert-butylphenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82834989
N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline
CID 82834997
3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 82834436
(1R)-1-(4-bromophenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82836687
N-[(5-methyloxolan-2-yl)methyl]-1H-indol-5-amine
CID 82834234
2-chloro-N-[(5-methyloxolan-2-yl)methyl]pyridin-4-amine
CID 82835481

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline?
The IUPAC name of 4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline (CID 82833888) is 4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline.
What is the SMILES notation for 4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline?
The canonical SMILES for 4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline is CCC(C)c1ccc(NCC2CCC(C)O2)cc1.
What is the InChIKey of 4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline?
The InChIKey is GFZOZQRFBQPDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-12(2)14-6-8-15(9-7-14)17-11-16-10-5-13(3)18-16/h6-9,12-13,16-17H,4-5,10-11H2,1-3H3.
What are the key properties of 4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline?
4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline has a molecular weight of 247.38 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[(5-methyloxolan-2-yl)methyl]aniline is sourced from PubChem (CID 82833888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).