2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid

C18H18ClNO3 — CID 154785586

IUPAC2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCc2ccc3c(c2)CCO3)cc1Cl
InChIInChI=1S/C18H18ClNO3/c19-16-10-13(1-3-15(16)18(21)22)11-20-7-5-12-2-4-17-14(9-12)6-8-23-17/h1-4,9-10,20H,5-8,11H2,(H,21,22)
InChIKeyKRNXUVGSXJLQIW-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.31
Rot. Bonds6

About 2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid

2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid (PubChem CID 154785586) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid
PubChem CID154785586
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCc2ccc3c(c2)CCO3)cc1Cl
InChIInChI=1S/C18H18ClNO3/c19-16-10-13(1-3-15(16)18(21)22)11-20-7-5-12-2-4-17-14(9-12)6-8-23-17/h1-4,9-10,20H,5-8,11H2,(H,21,22)
InChIKeyKRNXUVGSXJLQIW-UHFFFAOYSA-N
XLogP3.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.31
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

3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
CID 115235717
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]ethyl carbamate
CID 83210158
3-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]phenyl]propan-1-amine
CID 143299498
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891
N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 106120915
1-(2-chloro-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 65446250
3-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]cyclobutan-1-amine
CID 115214309
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethane-1,2-diamine
CID 65444450
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]propanamide
CID 115162653
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
CID 61022339

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid (CID 154785586) is 2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCCc2ccc3c(c2)CCO3)cc1Cl.
What is the InChIKey of 2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid?
The InChIKey is KRNXUVGSXJLQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-16-10-13(1-3-15(16)18(21)22)11-20-7-5-12-2-4-17-14(9-12)6-8-23-17/h1-4,9-10,20H,5-8,11H2,(H,21,22).
What are the key properties of 2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid?
2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid has a molecular weight of 331.80 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 154785586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).