2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid

C15H18BrNO3 — CID 122039947

IUPAC2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C15H18BrNO3/c1-2-5-17(9-15(18)19)8-11-6-12-7-13(16)3-4-14(12)20-10-11/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19)
InChIKeyGWKYXJYZRVTLER-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.02
Rot. Bonds6

About 2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid

2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid (PubChem CID 122039947) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid
PubChem CID122039947
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C15H18BrNO3/c1-2-5-17(9-15(18)19)8-11-6-12-7-13(16)3-4-14(12)20-10-11/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19)
InChIKeyGWKYXJYZRVTLER-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
CID 39364516
4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide
CID 119108054
2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid
CID 122040138
2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid
CID 79264548
N-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethyl]cyclopropanecarboxamide
CID 119107768
1-[(6-bromo-2H-chromen-3-yl)methylamino]propan-2-ol
CID 110922595
6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide
CID 112548223
N-[(6-bromo-2H-chromen-3-yl)methyl]-2-ethoxyethanamine
CID 119108103
3-[(6-bromo-2H-chromen-3-yl)methylamino]-2-methylpropan-1-ol
CID 110922646
3-[(6-bromo-2H-chromen-3-yl)methylamino]-4-methylpentan-1-ol
CID 111469167
2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
CID 122040276
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid (CID 122039947) is 2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)CC1=Cc2cc(Br)ccc2OC1.
What is the InChIKey of 2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid?
The InChIKey is GWKYXJYZRVTLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-2-5-17(9-15(18)19)8-11-6-12-7-13(16)3-4-14(12)20-10-11/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19).
What are the key properties of 2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid?
2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid has a molecular weight of 340.22 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid is sourced from PubChem (CID 122039947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).