3-methyl-4-(1-phenylethylamino)butanal;propane

C16H27NO — CID 143136526

IUPAC3-methyl-4-(1-phenylethylamino)butanal;propane
SMILESCC(CC=O)CNC(C)c1ccccc1.CCC
InChIInChI=1S/C13H19NO.C3H8/c1-11(8-9-15)10-14-12(2)13-6-4-3-5-7-13;1-3-2/h3-7,9,11-12,14H,8,10H2,1-2H3;3H2,1-2H3
InChIKeyLHRRCKOXQRMOSG-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.98
Rot. Bonds6

About 3-methyl-4-(1-phenylethylamino)butanal;propane

3-methyl-4-(1-phenylethylamino)butanal;propane (PubChem CID 143136526) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-methyl-4-(1-phenylethylamino)butanal;propane.

Molecular Properties

Compound Name3-methyl-4-(1-phenylethylamino)butanal;propane
PubChem CID143136526
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3-methyl-4-(1-phenylethylamino)butanal;propane
SMILESCC(CC=O)CNC(C)c1ccccc1.CCC
InChIInChI=1S/C13H19NO.C3H8/c1-11(8-9-15)10-14-12(2)13-6-4-3-5-7-13;1-3-2/h3-7,9,11-12,14H,8,10H2,1-2H3;3H2,1-2H3
InChIKeyLHRRCKOXQRMOSG-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S)-1-phenylethyl]amino]acetaldehyde
CID 173253392
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 66667433
2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine
CID 167591291
2-ethyl-N-(1-phenylethyl)butan-1-amine
CID 43177121
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
1,4-bis(1-phenylethylamino)butane-2,3-diol
CID 20833353
1-N-[(1S)-1-phenylethyl]butane-1,2-diamine
CID 91219857
(3R)-3-phenylbutanal
CID 10877278
1-phenyl-2-(1-phenylethylamino)ethanol
CID 4665183
(1S)-1-phenyl-2-(1-phenylethylamino)ethanol
CID 70464051
N-[1-(4-methylphenyl)ethyl]-2-phenylpropan-1-amine
CID 43097751
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1-phenylethylamino)butanal;propane?
The IUPAC name of 3-methyl-4-(1-phenylethylamino)butanal;propane (CID 143136526) is 3-methyl-4-(1-phenylethylamino)butanal;propane.
What is the SMILES notation for 3-methyl-4-(1-phenylethylamino)butanal;propane?
The canonical SMILES for 3-methyl-4-(1-phenylethylamino)butanal;propane is CC(CC=O)CNC(C)c1ccccc1.CCC.
What is the InChIKey of 3-methyl-4-(1-phenylethylamino)butanal;propane?
The InChIKey is LHRRCKOXQRMOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.C3H8/c1-11(8-9-15)10-14-12(2)13-6-4-3-5-7-13;1-3-2/h3-7,9,11-12,14H,8,10H2,1-2H3;3H2,1-2H3.
What are the key properties of 3-methyl-4-(1-phenylethylamino)butanal;propane?
3-methyl-4-(1-phenylethylamino)butanal;propane has a molecular weight of 249.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-phenylethylamino)butanal;propane is sourced from PubChem (CID 143136526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).