3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one

C13H19NO2 — CID 116555955

IUPAC3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
SMILESCC(N)CC(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C13H19NO2/c1-9(2)16-12-6-4-5-11(8-12)13(15)7-10(3)14/h4-6,8-10H,7,14H2,1-3H3
InChIKeyNSPTYSYMRWZTAD-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.39
Rot. Bonds5

About 3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one

3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one (PubChem CID 116555955) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
PubChem CID116555955
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
SMILESCC(N)CC(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C13H19NO2/c1-9(2)16-12-6-4-5-11(8-12)13(15)7-10(3)14/h4-6,8-10H,7,14H2,1-3H3
InChIKeyNSPTYSYMRWZTAD-UHFFFAOYSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 81463565
3-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 81463114
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one
CID 114970108
1-(3-propan-2-yloxyphenyl)but-3-en-1-one
CID 116659453
2-[(2-methylpropan-2-yl)oxy]-1-(3-propan-2-yloxyphenyl)ethanone
CID 105120452
4-oxo-4-(3-propan-2-yloxyphenyl)butanenitrile
CID 61213015
4-bromo-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 146007117
3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 114969685
3-piperidin-3-yl-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116594401
2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116552038

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one?
The IUPAC name of 3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one (CID 116555955) is 3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one?
The canonical SMILES for 3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one is CC(N)CC(=O)c1cccc(OC(C)C)c1.
What is the InChIKey of 3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one?
The InChIKey is NSPTYSYMRWZTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)16-12-6-4-5-11(8-12)13(15)7-10(3)14/h4-6,8-10H,7,14H2,1-3H3.
What are the key properties of 3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one?
3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one has a molecular weight of 221.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one is sourced from PubChem (CID 116555955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).