4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid

C16H20ClNO3 — CID 66362361

About 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid

4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 66362361) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 66362361
• Molecular Formula: C16H20ClNO3
• Molecular Weight: 309.79 g/mol
• Exact Mass: 309.11
• IUPAC Name: 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(NCC2Cc3cc(Cl)ccc3O2)CC1
• InChI: InChI=1S/C16H20ClNO3/c17-12-3-6-15-11(7-12)8-14(21-15)9-18-13-4-1-10(2-5-13)16(19)20/h3,6-7,10,13-14,18H,1-2,4-5,8-9H2,(H,19,20)
• InChIKey: ZVTSTCDGYZMSRP-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.79
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid (CID 66362361) is 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCC2Cc3cc(Cl)ccc3O2)CC1.

What is the InChIKey of 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid?

The InChIKey is ZVTSTCDGYZMSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-12-3-6-15-11(7-12)8-14(21-15)9-18-13-4-1-10(2-5-13)16(19)20/h3,6-7,10,13-14,18H,1-2,4-5,8-9H2,(H,19,20).

What are the key properties of 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid?

4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66362361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).