4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid

C14H17NO2 — CID 166125446

IUPAC4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid
SMILESC=NC1Cc2ccc(CCCC(=O)O)cc2C1
InChIInChI=1S/C14H17NO2/c1-15-13-8-11-6-5-10(7-12(11)9-13)3-2-4-14(16)17/h5-7,13H,1-4,8-9H2,(H,16,17)
InChIKeyIMIKYLUXCOHHKO-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.26
Rot. Bonds5

About 4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid

4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid (PubChem CID 166125446) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid
PubChem CID166125446
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid
SMILESC=NC1Cc2ccc(CCCC(=O)O)cc2C1
InChIInChI=1S/C14H17NO2/c1-15-13-8-11-6-5-10(7-12(11)9-13)3-2-4-14(16)17/h5-7,13H,1-4,8-9H2,(H,16,17)
InChIKeyIMIKYLUXCOHHKO-UHFFFAOYSA-N
XLogP2.26
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-3,4-dihydro-2H-chromen-7-yl)butanoic acid
CID 117340514
3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 12646159
4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butanoic acid
CID 117337941
4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid
CID 117401771
2-(5-ethyl-2,3-dihydro-1H-inden-2-yl)acetic acid
CID 71174187
4-(6H-benzo[c]chromen-9-yl)butanoic acid
CID 139771669
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-iodophenyl)butanoic acid
CID 4645427
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
4-[4-(cyclopropylmethylsulfanyl)phenyl]butanoic acid
CID 117379774
4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid
CID 21080929
5-(2,3-dihydro-1H-inden-5-yl)pentan-2-one
CID 64522132

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid?
The IUPAC name of 4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid (CID 166125446) is 4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid.
What is the SMILES notation for 4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid?
The canonical SMILES for 4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid is C=NC1Cc2ccc(CCCC(=O)O)cc2C1.
What is the InChIKey of 4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid?
The InChIKey is IMIKYLUXCOHHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-15-13-8-11-6-5-10(7-12(11)9-13)3-2-4-14(16)17/h5-7,13H,1-4,8-9H2,(H,16,17).
What are the key properties of 4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid?
4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]butanoic acid is sourced from PubChem (CID 166125446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).