4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid

C16H19NO3 — CID 60782934

IUPAC4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid
SMILESCC(NCCCC(=O)O)c1ccc2ccccc2c1O
InChIInChI=1S/C16H19NO3/c1-11(17-10-4-7-15(18)19)13-9-8-12-5-2-3-6-14(12)16(13)20/h2-3,5-6,8-9,11,17,20H,4,7,10H2,1H3,(H,18,19)
InChIKeyKBKATWWVSIINRP-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.06
Rot. Bonds6

About 4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid

4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid (PubChem CID 60782934) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid
PubChem CID60782934
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid
SMILESCC(NCCCC(=O)O)c1ccc2ccccc2c1O
InChIInChI=1S/C16H19NO3/c1-11(17-10-4-7-15(18)19)13-9-8-12-5-2-3-6-14(12)16(13)20/h2-3,5-6,8-9,11,17,20H,4,7,10H2,1H3,(H,18,19)
InChIKeyKBKATWWVSIINRP-UHFFFAOYSA-N
XLogP3.06
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.06
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

2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]acetic acid
CID 43135176
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CID 115516053
2-[1-(2-methylsulfinylethylamino)ethyl]naphthalen-1-ol
CID 104582523
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
2-[1-[2-(dimethylamino)ethylamino]ethyl]naphthalen-1-ol
CID 16787222
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CID 43111802
2-[1-(3-ethenoxypropylamino)ethyl]naphthalen-1-ol
CID 43207266
2-[1-(2-thiophen-2-ylethylamino)ethyl]naphthalen-1-ol
CID 43195167
3-[[(1S)-1-naphthalen-1-ylethyl]amino]propan-1-ol
CID 28714573
N-(1-naphthalen-1-ylethyl)-3-phenylpropan-1-amine;hydrochloride
CID 175678820
2-[1-(2-thiophen-3-ylethylamino)ethyl]naphthalen-1-ol
CID 61474992
4-[1-(2-hydroxyphenyl)ethylamino]butanamide
CID 60863382

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid?
The IUPAC name of 4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid (CID 60782934) is 4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid.
What is the SMILES notation for 4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid?
The canonical SMILES for 4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid is CC(NCCCC(=O)O)c1ccc2ccccc2c1O.
What is the InChIKey of 4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid?
The InChIKey is KBKATWWVSIINRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(17-10-4-7-15(18)19)13-9-8-12-5-2-3-6-14(12)16(13)20/h2-3,5-6,8-9,11,17,20H,4,7,10H2,1H3,(H,18,19).
What are the key properties of 4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid?
4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid is sourced from PubChem (CID 60782934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).