methyl 2-(3-phenylpropylamino)hexanoate

C16H25NO2 — CID 113341951

IUPACmethyl 2-(3-phenylpropylamino)hexanoate
SMILESCCCCC(NCCCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H25NO2/c1-3-4-12-15(16(18)19-2)17-13-8-11-14-9-6-5-7-10-14/h5-7,9-10,15,17H,3-4,8,11-13H2,1-2H3
InChIKeyBZDCQTZUOWVGEN-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.94
Rot. Bonds9

About methyl 2-(3-phenylpropylamino)hexanoate

methyl 2-(3-phenylpropylamino)hexanoate (PubChem CID 113341951) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 2-(3-phenylpropylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(3-phenylpropylamino)hexanoate
PubChem CID113341951
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 2-(3-phenylpropylamino)hexanoate
SMILESCCCCC(NCCCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H25NO2/c1-3-4-12-15(16(18)19-2)17-13-8-11-14-9-6-5-7-10-14/h5-7,9-10,15,17H,3-4,8,11-13H2,1-2H3
InChIKeyBZDCQTZUOWVGEN-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(3-phenylpropylamino)hexanoate 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

methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
methyl 3-hydroxy-2-(3-phenylpropylamino)propanoate
CID 15193085
methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
CID 174808720
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
methyl 2-(ethylamino)-4-(3-phenylpropoxy)butanoate
CID 63034614
ethyl 2-(5-aminopentylamino)-4-phenylbutanoate
CID 70340285
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
methyl 2-[(2-fluorophenyl)methylamino]hexanoate
CID 113268584
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-phenylpropylamino)hexanoate?
The IUPAC name of methyl 2-(3-phenylpropylamino)hexanoate (CID 113341951) is methyl 2-(3-phenylpropylamino)hexanoate.
What is the SMILES notation for methyl 2-(3-phenylpropylamino)hexanoate?
The canonical SMILES for methyl 2-(3-phenylpropylamino)hexanoate is CCCCC(NCCCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(3-phenylpropylamino)hexanoate?
The InChIKey is BZDCQTZUOWVGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-4-12-15(16(18)19-2)17-13-8-11-14-9-6-5-7-10-14/h5-7,9-10,15,17H,3-4,8,11-13H2,1-2H3.
What are the key properties of methyl 2-(3-phenylpropylamino)hexanoate?
methyl 2-(3-phenylpropylamino)hexanoate has a molecular weight of 263.38 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-phenylpropylamino)hexanoate is sourced from PubChem (CID 113341951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).