methyl 3-[ethyl(4-phenylbutyl)amino]propanoate

C16H25NO2 — CID 114334479

IUPACmethyl 3-[ethyl(4-phenylbutyl)amino]propanoate
SMILESCCN(CCCCc1ccccc1)CCC(=O)OC
InChIInChI=1S/C16H25NO2/c1-3-17(14-12-16(18)19-2)13-8-7-11-15-9-5-4-6-10-15/h4-6,9-10H,3,7-8,11-14H2,1-2H3
InChIKeyYXRPBWYMQYURGW-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.89
Rot. Bonds9

About methyl 3-[ethyl(4-phenylbutyl)amino]propanoate

methyl 3-[ethyl(4-phenylbutyl)amino]propanoate (PubChem CID 114334479) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 3-[ethyl(4-phenylbutyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl(4-phenylbutyl)amino]propanoate
PubChem CID114334479
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 3-[ethyl(4-phenylbutyl)amino]propanoate
SMILESCCN(CCCCc1ccccc1)CCC(=O)OC
InChIInChI=1S/C16H25NO2/c1-3-17(14-12-16(18)19-2)13-8-7-11-15-9-5-4-6-10-15/h4-6,9-10H,3,7-8,11-14H2,1-2H3
InChIKeyYXRPBWYMQYURGW-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(4-phenylbutyl)amino]ethanol
CID 114334503
N,N-diethyl-17-phenylheptadecan-1-amine;hydrochloride
CID 173450606
N,N-diethyl-12-phenyldodecan-1-amine;hydrochloride
CID 173450518
N,N-diethyl-12-phenyldodecan-1-amine;hydrate
CID 173447962
sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid
CID 173367793
benzene;methanamine;methyl 5-(diethylamino)pentanoate
CID 157306239
methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate
CID 42702284
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 3-[ethyl(3-phenylprop-2-enyl)amino]propanoate
CID 76931444
methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate
CID 125496724
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
methyl 3-[ethyl(3-phenylprop-2-ynyl)amino]propanoate
CID 62339712

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl(4-phenylbutyl)amino]propanoate?
The IUPAC name of methyl 3-[ethyl(4-phenylbutyl)amino]propanoate (CID 114334479) is methyl 3-[ethyl(4-phenylbutyl)amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl(4-phenylbutyl)amino]propanoate?
The canonical SMILES for methyl 3-[ethyl(4-phenylbutyl)amino]propanoate is CCN(CCCCc1ccccc1)CCC(=O)OC.
What is the InChIKey of methyl 3-[ethyl(4-phenylbutyl)amino]propanoate?
The InChIKey is YXRPBWYMQYURGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-17(14-12-16(18)19-2)13-8-7-11-15-9-5-4-6-10-15/h4-6,9-10H,3,7-8,11-14H2,1-2H3.
What are the key properties of methyl 3-[ethyl(4-phenylbutyl)amino]propanoate?
methyl 3-[ethyl(4-phenylbutyl)amino]propanoate has a molecular weight of 263.38 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl(4-phenylbutyl)amino]propanoate is sourced from PubChem (CID 114334479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).