2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid

C18H29NO3 — CID 67635649

IUPAC2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid
SMILESCCCCCCCCCc1ccc(O)c(CNCC(=O)O)c1
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-15-10-11-17(20)16(12-15)13-19-14-18(21)22/h10-12,19-20H,2-9,13-14H2,1H3,(H,21,22)
InChIKeyXVRVGQSKUDDHCP-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.86
Rot. Bonds12

About 2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid

2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid (PubChem CID 67635649) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid
PubChem CID67635649
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid
SMILESCCCCCCCCCc1ccc(O)c(CNCC(=O)O)c1
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-15-10-11-17(20)16(12-15)13-19-14-18(21)22/h10-12,19-20H,2-9,13-14H2,1H3,(H,21,22)
InChIKeyXVRVGQSKUDDHCP-UHFFFAOYSA-N
XLogP3.86
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-nonyl-2-pentylphenol
CID 86162849
2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol
CID 101326315
2-ethyl-4-heptylphenol
CID 58289223
2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol
CID 72713336
2-[(4-butylphenyl)methylamino]acetic acid
CID 16658344
4-[(dimethylamino)methyl]-2-octylphenol
CID 70503511
2-ethyl-5-nonylphenol
CID 54394722
2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid
CID 19814547
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate
CID 22133493
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid?
The IUPAC name of 2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid (CID 67635649) is 2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid.
What is the SMILES notation for 2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid?
The canonical SMILES for 2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid is CCCCCCCCCc1ccc(O)c(CNCC(=O)O)c1.
What is the InChIKey of 2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid?
The InChIKey is XVRVGQSKUDDHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-15-10-11-17(20)16(12-15)13-19-14-18(21)22/h10-12,19-20H,2-9,13-14H2,1H3,(H,21,22).
What are the key properties of 2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid?
2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid has a molecular weight of 307.43 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid is sourced from PubChem (CID 67635649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).