1-amino-4-(4-propan-2-ylphenyl)butan-2-one

C13H19NO — CID 95439232

IUPAC1-amino-4-(4-propan-2-ylphenyl)butan-2-one
SMILESCC(C)c1ccc(CCC(=O)CN)cc1
InChIInChI=1S/C13H19NO/c1-10(2)12-6-3-11(4-7-12)5-8-13(15)9-14/h3-4,6-7,10H,5,8-9,14H2,1-2H3
InChIKeyXTRHYTCOVDCNOJ-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.27
Rot. Bonds5

About 1-amino-4-(4-propan-2-ylphenyl)butan-2-one

1-amino-4-(4-propan-2-ylphenyl)butan-2-one (PubChem CID 95439232) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-amino-4-(4-propan-2-ylphenyl)butan-2-one.

Molecular Properties

Compound Name1-amino-4-(4-propan-2-ylphenyl)butan-2-one
PubChem CID95439232
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-amino-4-(4-propan-2-ylphenyl)butan-2-one
SMILESCC(C)c1ccc(CCC(=O)CN)cc1
InChIInChI=1S/C13H19NO/c1-10(2)12-6-3-11(4-7-12)5-8-13(15)9-14/h3-4,6-7,10H,5,8-9,14H2,1-2H3
InChIKeyXTRHYTCOVDCNOJ-UHFFFAOYSA-N
XLogP2.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;3-(4-propan-2-ylphenyl)propanamide
CID 142410323
1-amino-4-(4-chlorophenyl)butan-2-one
CID 59029546
N-methyl-3-(4-propan-2-ylphenyl)propanamide
CID 41455606
N-(1-aminopropan-2-yl)-N-methyl-3-(4-propan-2-ylphenyl)propanamide
CID 119585107
2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate
CID 130277295
2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid
CID 70377931
5-amino-4-oxo-2-[(4-propan-2-ylphenyl)methyl]pentanoic acid;hydrochloride
CID 142758048
N-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)propanamide
CID 56659537
2-amino-N-[3-(4-propan-2-ylphenyl)propyl]acetamide;hydrochloride
CID 119322588
N-[3-(aminomethyl)pentan-3-yl]-3-(4-propan-2-ylphenyl)propanamide;hydrochloride
CID 119571934
2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
CID 171318112
3-[4-[(4-propan-2-ylphenyl)carbamoyl]phenyl]propanoic acid
CID 28760251

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(4-propan-2-ylphenyl)butan-2-one?
The IUPAC name of 1-amino-4-(4-propan-2-ylphenyl)butan-2-one (CID 95439232) is 1-amino-4-(4-propan-2-ylphenyl)butan-2-one.
What is the SMILES notation for 1-amino-4-(4-propan-2-ylphenyl)butan-2-one?
The canonical SMILES for 1-amino-4-(4-propan-2-ylphenyl)butan-2-one is CC(C)c1ccc(CCC(=O)CN)cc1.
What is the InChIKey of 1-amino-4-(4-propan-2-ylphenyl)butan-2-one?
The InChIKey is XTRHYTCOVDCNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-10(2)12-6-3-11(4-7-12)5-8-13(15)9-14/h3-4,6-7,10H,5,8-9,14H2,1-2H3.
What are the key properties of 1-amino-4-(4-propan-2-ylphenyl)butan-2-one?
1-amino-4-(4-propan-2-ylphenyl)butan-2-one has a molecular weight of 205.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(4-propan-2-ylphenyl)butan-2-one is sourced from PubChem (CID 95439232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).