3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid

C14H18ClNO2 — CID 122120318

IUPAC3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C1CCc2c(Cl)cccc21)C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-9(14(17)18)8-16(2)13-7-6-10-11(13)4-3-5-12(10)15/h3-5,9,13H,6-8H2,1-2H3,(H,17,18)
InChIKeyAPPRPSZXHLHCRT-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.98
Rot. Bonds4

About 3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid

3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 122120318) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid
PubChem CID122120318
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C1CCc2c(Cl)cccc21)C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-9(14(17)18)8-16(2)13-7-6-10-11(13)4-3-5-12(10)15/h3-5,9,13H,6-8H2,1-2H3,(H,17,18)
InChIKeyAPPRPSZXHLHCRT-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid (CID 122120318) is 3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid is CC(CN(C)C1CCc2c(Cl)cccc21)C(=O)O.
What is the InChIKey of 3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is APPRPSZXHLHCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-9(14(17)18)8-16(2)13-7-6-10-11(13)4-3-5-12(10)15/h3-5,9,13H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid?
3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 267.76 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122120318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).