3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine

C15H26N2O4 — CID 174361704

IUPAC3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine
SMILESCCCCCNO.CNC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C10H13NO3.C5H13NO/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7;1-2-3-4-5-6-7/h2-5,9,11-12H,6H2,1H3,(H,13,14);6-7H,2-5H2,1H3
InChIKeyLVNAAXDTUOCZKD-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.76
Rot. Bonds8

About 3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine

3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine (PubChem CID 174361704) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine
PubChem CID174361704
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine
SMILESCCCCCNO.CNC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C10H13NO3.C5H13NO/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7;1-2-3-4-5-6-7/h2-5,9,11-12H,6H2,1H3,(H,13,14);6-7H,2-5H2,1H3
InChIKeyLVNAAXDTUOCZKD-UHFFFAOYSA-N
XLogP1.76
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
CID 158661642
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
CID 6709944
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate
CID 70400209
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
(2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid
CID 71418043

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine (CID 174361704) is 3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine is CCCCCNO.CNC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine?
The InChIKey is LVNAAXDTUOCZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.C5H13NO/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7;1-2-3-4-5-6-7/h2-5,9,11-12H,6H2,1H3,(H,13,14);6-7H,2-5H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine?
3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine has a molecular weight of 298.38 g/mol, XLogP of 1.76, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;N-pentylhydroxylamine is sourced from PubChem (CID 174361704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).