2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid

C14H18ClNO2 — CID 113291789

IUPAC2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1Cc2ccc(Cl)cc2C1)C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-8(2)13(14(17)18)16-12-6-9-3-4-11(15)5-10(9)7-12/h3-5,8,12-13,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyXBUZTLDTDVMUNX-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.51
Rot. Bonds4

About 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid

2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid (PubChem CID 113291789) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid
PubChem CID113291789
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1Cc2ccc(Cl)cc2C1)C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-8(2)13(14(17)18)16-12-6-9-3-4-11(15)5-10(9)7-12/h3-5,8,12-13,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyXBUZTLDTDVMUNX-UHFFFAOYSA-N
XLogP2.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate
CID 113291777
5-chloro-N-(2-methyl-1-phenylpropyl)-2,3-dihydro-1H-inden-2-amine
CID 115348805
4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pentan-2-ol
CID 113376014
2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-N,4-dimethylpentanamide
CID 81333692
1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutan-2-ol
CID 115720479
2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-4-methylpentan-1-ol
CID 81328281
5-chloro-N-(1-methoxy-3-methylbutan-2-yl)-2,3-dihydro-1H-inden-2-amine
CID 81343273
5-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 115349151
(2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid
CID 129365541
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
5-chloro-N-(3-methylsulfanylbutyl)-2,3-dihydro-1H-inden-2-amine
CID 115716168
5-chloro-N-[(1R)-1-(furan-2-yl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 115349183

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid (CID 113291789) is 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid is CC(C)C(NC1Cc2ccc(Cl)cc2C1)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is XBUZTLDTDVMUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-8(2)13(14(17)18)16-12-6-9-3-4-11(15)5-10(9)7-12/h3-5,8,12-13,16H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid?
2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 267.76 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 113291789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).