2-[(4-butylphenyl)methylamino]acetic acid

C13H19NO2 — CID 16658344

IUPAC2-[(4-butylphenyl)methylamino]acetic acid
SMILESCCCCc1ccc(CNCC(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-2-3-4-11-5-7-12(8-6-11)9-14-10-13(15)16/h5-8,14H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyOCRVELGCEOBRBW-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.20
Rot. Bonds7

About 2-[(4-butylphenyl)methylamino]acetic acid

2-[(4-butylphenyl)methylamino]acetic acid (PubChem CID 16658344) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(4-butylphenyl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-butylphenyl)methylamino]acetic acid
PubChem CID16658344
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[(4-butylphenyl)methylamino]acetic acid
SMILESCCCCc1ccc(CNCC(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-2-3-4-11-5-7-12(8-6-11)9-14-10-13(15)16/h5-8,14H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyOCRVELGCEOBRBW-UHFFFAOYSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4-butylphenyl)methylcarbamic acid
CID 22507604
tert-butyl 2-[(4-butylphenyl)methylamino]acetate
CID 68600111
3-[4-(propylaminomethyl)phenyl]propanoic acid
CID 59131307
2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid
CID 67635649
2-[(4-hydroxyphenyl)methylamino]acetic acid;2-methylpropane
CID 163373715
3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
CID 10125882
acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329851
4-butylphenol;propanoic acid
CID 70308169
butylbenzene;carbonic acid
CID 158278492
3-[[2-(4-butylphenyl)acetyl]amino]butanoic acid
CID 43172656
3-(4-butylanilino)pentanoic acid
CID 70616353
CID 69445910
CID 69445910

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylphenyl)methylamino]acetic acid?
The IUPAC name of 2-[(4-butylphenyl)methylamino]acetic acid (CID 16658344) is 2-[(4-butylphenyl)methylamino]acetic acid.
What is the SMILES notation for 2-[(4-butylphenyl)methylamino]acetic acid?
The canonical SMILES for 2-[(4-butylphenyl)methylamino]acetic acid is CCCCc1ccc(CNCC(=O)O)cc1.
What is the InChIKey of 2-[(4-butylphenyl)methylamino]acetic acid?
The InChIKey is OCRVELGCEOBRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-4-11-5-7-12(8-6-11)9-14-10-13(15)16/h5-8,14H,2-4,9-10H2,1H3,(H,15,16).
What are the key properties of 2-[(4-butylphenyl)methylamino]acetic acid?
2-[(4-butylphenyl)methylamino]acetic acid has a molecular weight of 221.30 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylphenyl)methylamino]acetic acid is sourced from PubChem (CID 16658344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).