[4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen

C14H25NO2 — CID 153350084

IUPAC[4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen
SMILESC.CCC(C)Nc1ccc(COC(C)=O)cc1.[H][H]
InChIInChI=1S/C13H19NO2.CH4.H2/c1-4-10(2)14-13-7-5-12(6-8-13)9-16-11(3)15;;/h5-8,10,14H,4,9H2,1-3H3;1H4;1H
InChIKeyKKQUYWGRAZITRJ-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.84
Rot. Bonds5

About [4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen

[4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen (PubChem CID 153350084) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is [4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen.

Molecular Properties

Compound Name[4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen
PubChem CID153350084
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name[4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen
SMILESC.CCC(C)Nc1ccc(COC(C)=O)cc1.[H][H]
InChIInChI=1S/C13H19NO2.CH4.H2/c1-4-10(2)14-13-7-5-12(6-8-13)9-16-11(3)15;;/h5-8,10,14H,4,9H2,1-3H3;1H4;1H
InChIKeyKKQUYWGRAZITRJ-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115919101
(4-hydrazinylphenyl)methyl acetate
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[4-[4-(methylamino)phenyl]phenyl]methyl acetate
CID 160628710
N-[4-(butan-2-ylamino)phenyl]-2-methylpropanamide
CID 43683753
N-[4-(butan-2-ylamino)phenyl]-N-methylacetamide
CID 115927646
propan-2-yl 4-(butan-2-ylamino)benzoate
CID 43684062
[4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate
CID 10060659
[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
CID 178169223
(4-fluorophenyl)methyl (2S)-2-(4-fluoroanilino)propanoate
CID 57047709
[2-methyl-5-(pentan-3-ylamino)phenyl]methyl acetate
CID 12940762
(4-fluorophenyl)methyl acetate
CID 14793785
CID 90816966
CID 90816966

Frequently Asked Questions

What is the IUPAC name of [4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen?
The IUPAC name of [4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen (CID 153350084) is [4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen.
What is the SMILES notation for [4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen?
The canonical SMILES for [4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen is C.CCC(C)Nc1ccc(COC(C)=O)cc1.[H][H].
What is the InChIKey of [4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen?
The InChIKey is KKQUYWGRAZITRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.CH4.H2/c1-4-10(2)14-13-7-5-12(6-8-13)9-16-11(3)15;;/h5-8,10,14H,4,9H2,1-3H3;1H4;1H.
What are the key properties of [4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen?
[4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen has a molecular weight of 239.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen is sourced from PubChem (CID 153350084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).