4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one

C14H19NO — CID 143606866

IUPAC4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one
SMILESCC(=O)C(CC1(N)CC1)c1ccc(C)cc1
InChIInChI=1S/C14H19NO/c1-10-3-5-12(6-4-10)13(11(2)16)9-14(15)7-8-14/h3-6,13H,7-9,15H2,1-2H3
InChIKeyVKRFMHSWVAXGOT-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.55
Rot. Bonds4

About 4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one

4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one (PubChem CID 143606866) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one
PubChem CID143606866
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one
SMILESCC(=O)C(CC1(N)CC1)c1ccc(C)cc1
InChIInChI=1S/C14H19NO/c1-10-3-5-12(6-4-10)13(11(2)16)9-14(15)7-8-14/h3-6,13H,7-9,15H2,1-2H3
InChIKeyVKRFMHSWVAXGOT-UHFFFAOYSA-N
XLogP2.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
4-(1-aminocyclopropyl)-3-(4-chloro-3-fluorophenyl)butan-2-one;ethane
CID 143606824
4-bromo-3-(4-methylphenyl)butan-2-one
CID 90423564
4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide
CID 174439003
trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium
CID 174439002
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
2-(4-methylphenyl)pentanamide
CID 91135302
1-amino-N-[2-(4-methylphenyl)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119795744
(2S)-3-chloro-2-(4-methylphenyl)propanoic acid
CID 54042500
1-[(4-methylphenyl)sulfanylmethyl]cyclopropan-1-amine
CID 66067005
2,3-bis(4-methylphenyl)propanehydrazide
CID 70580652
N-acetyl-2-(4-methylphenyl)butanamide
CID 176949258

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one?
The IUPAC name of 4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one (CID 143606866) is 4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one?
The canonical SMILES for 4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one is CC(=O)C(CC1(N)CC1)c1ccc(C)cc1.
What is the InChIKey of 4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one?
The InChIKey is VKRFMHSWVAXGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-10-3-5-12(6-4-10)13(11(2)16)9-14(15)7-8-14/h3-6,13H,7-9,15H2,1-2H3.
What are the key properties of 4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one?
4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one has a molecular weight of 217.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 143606866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).