1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one

C15H21NO3 — CID 176961743

IUPAC1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one
SMILESCNC(Cc1ccccc1)C(C)=O.O=CC1(O)CC1
InChIInChI=1S/C11H15NO.C4H6O2/c1-9(13)11(12-2)8-10-6-4-3-5-7-10;5-3-4(6)1-2-4/h3-7,11-12H,8H2,1-2H3;3,6H,1-2H2
InChIKeyKGPVSZVLGWNWKQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.12
Rot. Bonds5

About 1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one

1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one (PubChem CID 176961743) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one
PubChem CID176961743
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one
SMILESCNC(Cc1ccccc1)C(C)=O.O=CC1(O)CC1
InChIInChI=1S/C11H15NO.C4H6O2/c1-9(13)11(12-2)8-10-6-4-3-5-7-10;5-3-4(6)1-2-4/h3-7,11-12H,8H2,1-2H3;3,6H,1-2H2
InChIKeyKGPVSZVLGWNWKQ-UHFFFAOYSA-N
XLogP1.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
(3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one
CID 58904378
(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one
CID 58858482
(3S)-3-hydrazinyl-4-phenylbutan-2-one
CID 118951823
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
4-phenyl-3-(propan-2-ylamino)butan-2-one
CID 70861982
ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one
CID 142958851
methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
CID 163483257

Frequently Asked Questions

What is the IUPAC name of 1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one?
The IUPAC name of 1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one (CID 176961743) is 1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one.
What is the SMILES notation for 1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one?
The canonical SMILES for 1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one is CNC(Cc1ccccc1)C(C)=O.O=CC1(O)CC1.
What is the InChIKey of 1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one?
The InChIKey is KGPVSZVLGWNWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C4H6O2/c1-9(13)11(12-2)8-10-6-4-3-5-7-10;5-3-4(6)1-2-4/h3-7,11-12H,8H2,1-2H3;3,6H,1-2H2.
What are the key properties of 1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one?
1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one is sourced from PubChem (CID 176961743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).