2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid

C16H22ClNO3 — CID 122073245

IUPAC2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cc(Cl)cc2c1OCC2)C(=O)O
InChIInChI=1S/C16H22ClNO3/c1-10(2)5-13(16(19)20)9-18-8-12-7-14(17)6-11-3-4-21-15(11)12/h6-7,10,13,18H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyIEBSYZKTSRUCBL-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.11
Rot. Bonds7

About 2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid

2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073245) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073245
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cc(Cl)cc2c1OCC2)C(=O)O
InChIInChI=1S/C16H22ClNO3/c1-10(2)5-13(16(19)20)9-18-8-12-7-14(17)6-11-3-4-21-15(11)12/h6-7,10,13,18H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyIEBSYZKTSRUCBL-UHFFFAOYSA-N
XLogP3.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid with MolForge

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Related Compounds

2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine
CID 107155602
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 114982869
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid
CID 105353774
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554886
4-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-N-methylbenzamide
CID 75519974
2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073346
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113381750
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(ethylamino)propan-2-one
CID 116562535
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid
CID 122009807
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one
CID 116558182
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566712

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid (CID 122073245) is 2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1cc(Cl)cc2c1OCC2)C(=O)O.
What is the InChIKey of 2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is IEBSYZKTSRUCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-10(2)5-13(16(19)20)9-18-8-12-7-14(17)6-11-3-4-21-15(11)12/h6-7,10,13,18H,3-5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 311.81 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).