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

C14H18ClNO3 — CID 66361012

IUPAC2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCC1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-8(2)13(14(17)18)16-7-11-6-9-5-10(15)3-4-12(9)19-11/h3-5,8,11,13,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyJSGUHAJZHNGKFA-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.34
Rot. Bonds5

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

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid (PubChem CID 66361012) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
PubChem CID66361012
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCC1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-8(2)13(14(17)18)16-7-11-6-9-5-10(15)3-4-12(9)19-11/h3-5,8,11,13,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyJSGUHAJZHNGKFA-UHFFFAOYSA-N
XLogP2.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
CID 66359860
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
CID 66392619
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
CID 66361597
(2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid
CID 129365541
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104876369
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370641
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclohexylethanamine
CID 66391635
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 66362741
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 66392607
4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid
CID 66362361
ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate
CID 66391222
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine
CID 66393770

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid (CID 66361012) is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid is CC(C)C(NCC1Cc2cc(Cl)ccc2O1)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid?
The InChIKey is JSGUHAJZHNGKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-8(2)13(14(17)18)16-7-11-6-9-5-10(15)3-4-12(9)19-11/h3-5,8,11,13,16H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid?
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.34, 5 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-2-yl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66361012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).