methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate

C16H25NO3 — CID 43723511

IUPACmethyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate
SMILESCCCCCOc1ccc(CN[C@@H](C)C(=O)OC)cc1
InChIInChI=1S/C16H25NO3/c1-4-5-6-11-20-15-9-7-14(8-10-15)12-17-13(2)16(18)19-3/h7-10,13,17H,4-6,11-12H2,1-3H3/t13-/m0/s1
InChIKeyXZGNGQRDCXTBNF-ZDUSSCGKSA-N
MW279.38 g/mol
LogP2.91
Rot. Bonds9

About methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate

methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate (PubChem CID 43723511) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate
PubChem CID43723511
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate
SMILESCCCCCOc1ccc(CN[C@@H](C)C(=O)OC)cc1
InChIInChI=1S/C16H25NO3/c1-4-5-6-11-20-15-9-7-14(8-10-15)12-17-13(2)16(18)19-3/h7-10,13,17H,4-6,11-12H2,1-3H3/t13-/m0/s1
InChIKeyXZGNGQRDCXTBNF-ZDUSSCGKSA-N
XLogP2.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-pentoxyphenyl)methylamino]propanamide
CID 93037212
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate
CID 60781956
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
(2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide
CID 122226234
N,N-dimethyl-2-[(4-propoxyphenyl)methylamino]propanamide
CID 43573853
2-hydroxy-3-[(4-pentoxyphenyl)methylamino]propanamide
CID 106171142
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
3-[(4-pentoxyphenyl)methylamino]propanamide
CID 43553209
(2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine
CID 113498432
N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827685

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate (CID 43723511) is methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate is CCCCCOc1ccc(CN[C@@H](C)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate?
The InChIKey is XZGNGQRDCXTBNF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-5-6-11-20-15-9-7-14(8-10-15)12-17-13(2)16(18)19-3/h7-10,13,17H,4-6,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate?
methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate has a molecular weight of 279.38 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate is sourced from PubChem (CID 43723511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).