N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine

C15H23NO — CID 12696666

IUPACN-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine
SMILESCCC(CC)=N[C@H](COC)Cc1ccccc1
InChIInChI=1S/C15H23NO/c1-4-14(5-2)16-15(12-17-3)11-13-9-7-6-8-10-13/h6-10,15H,4-5,11-12H2,1-3H3/t15-/m0/s1
InChIKeySOMDCPBGLFPRCV-HNNXBMFYSA-N
MW233.36 g/mol
LogP3.51
Rot. Bonds7

About N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine

N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine (PubChem CID 12696666) has the molecular formula C15H23NO and a molecular weight of 233.36 g/mol. Its IUPAC name is N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine.

Molecular Properties

Compound NameN-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine
PubChem CID12696666
Molecular FormulaC15H23NO
Molecular Weight233.36 g/mol
Exact Mass233.18
IUPAC NameN-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine
SMILESCCC(CC)=N[C@H](COC)Cc1ccccc1
InChIInChI=1S/C15H23NO/c1-4-14(5-2)16-15(12-17-3)11-13-9-7-6-8-10-13/h6-10,15H,4-5,11-12H2,1-3H3/t15-/m0/s1
InChIKeySOMDCPBGLFPRCV-HNNXBMFYSA-N
XLogP3.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-Dimethyl-2-phenylmethyl-2-oxazoline
CID 98710
1-Methoxy-3-phenylpropan-2-amine
CID 5106602
AG-H-02521
CID 5325154
(+)-2,2'-Isopropylidenebis[(4R)-4-benzyl-2-oxazoline]
CID 10981320
(4S,4'S)-2,2'-(Pentane-3,3'-diyl)bis(4-benzyl-4,5-dihydrooxazole)
CID 10960121
(4S)-4-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1,3-oxazole
CID 72942282
2-Benzyl-4,5-dihydro-1,3-oxazole
CID 299603
(4S)-4-benzyl-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole
CID 102142832
Pyrazine, 2,5-dihydro-3,6-dimethoxy-2-(1-methylethyl)-5-[(2,4,5-trifluorophenyl)methyl]-, (2S,5R)-
CID 11290377
(2S)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine
CID 89867549
4,4-Dimethyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 293675
4-Benzyl-2-methyl-4,5-dihydro-1,3-oxazole
CID 4692621

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine?
The IUPAC name of N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine (CID 12696666) is N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine.
What is the SMILES notation for N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine?
The canonical SMILES for N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine is CCC(CC)=N[C@H](COC)Cc1ccccc1.
What is the InChIKey of N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine?
The InChIKey is SOMDCPBGLFPRCV-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23NO/c1-4-14(5-2)16-15(12-17-3)11-13-9-7-6-8-10-13/h6-10,15H,4-5,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine?
N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine has a molecular weight of 233.36 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine is sourced from PubChem (CID 12696666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).