4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid

C13H15Cl2NO3 — CID 60782781

IUPAC4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid
SMILESO=C(O)CCCNC1CCOc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C13H15Cl2NO3/c14-8-6-9-11(16-4-1-2-12(17)18)3-5-19-13(9)10(15)7-8/h6-7,11,16H,1-5H2,(H,17,18)
InChIKeyQIVYSVXJGMPYRT-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.27
Rot. Bonds5

About 4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid

4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid (PubChem CID 60782781) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is 4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid
PubChem CID60782781
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid
SMILESO=C(O)CCCNC1CCOc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C13H15Cl2NO3/c14-8-6-9-11(16-4-1-2-12(17)18)3-5-19-13(9)10(15)7-8/h6-7,11,16H,1-5H2,(H,17,18)
InChIKeyQIVYSVXJGMPYRT-UHFFFAOYSA-N
XLogP3.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)ethane-1,2-diamine
CID 60888947
6,8-dichloro-N-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-amine
CID 43769607
2-[2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]ethoxy]acetamide
CID 106235366
2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-N-(2-methoxyethyl)acetamide
CID 115708014
6,8-dichloro-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 65230413
2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-N-(2-methylpropyl)acetamide
CID 115920158
3-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-1,1-difluoropropan-2-ol
CID 103788042
6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 64548316
6,8-dichloro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 106395863
6,8-dichloro-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43769334
4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-methylbutan-1-ol
CID 66089429
methyl 2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-methylpropanoate
CID 43787215

Frequently Asked Questions

What is the IUPAC name of 4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid (CID 60782781) is 4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid is O=C(O)CCCNC1CCOc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid?
The InChIKey is QIVYSVXJGMPYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c14-8-6-9-11(16-4-1-2-12(17)18)3-5-19-13(9)10(15)7-8/h6-7,11,16H,1-5H2,(H,17,18).
What are the key properties of 4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid?
4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid has a molecular weight of 304.17 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid is sourced from PubChem (CID 60782781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).