3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid

C16H25NO2 — CID 115220460

IUPAC3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid
SMILESCc1cccc(CCN(C)CC(C)(C)CC(=O)O)c1
InChIInChI=1S/C16H25NO2/c1-13-6-5-7-14(10-13)8-9-17(4)12-16(2,3)11-15(18)19/h5-7,10H,8-9,11-12H2,1-4H3,(H,18,19)
InChIKeyUCRVHFUFRBYAOG-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.97
Rot. Bonds7

About 3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid

3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid (PubChem CID 115220460) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid
PubChem CID115220460
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid
SMILESCc1cccc(CCN(C)CC(C)(C)CC(=O)O)c1
InChIInChI=1S/C16H25NO2/c1-13-6-5-7-14(10-13)8-9-17(4)12-16(2,3)11-15(18)19/h5-7,10H,8-9,11-12H2,1-4H3,(H,18,19)
InChIKeyUCRVHFUFRBYAOG-UHFFFAOYSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid
CID 115136684
[methyl-[2-(3-methylphenyl)ethyl]amino]methanol
CID 115229547
2-[methyl-[2-(3-methylphenyl)ethyl]amino]-2-oxoacetic acid
CID 82127746
methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
CID 115232585
ethyl 2-[methyl-[2-(3-methylphenyl)ethyl]amino]acetate
CID 115257572
N,2-dimethyl-2-(methylamino)-N-[2-(3-methylphenyl)ethyl]propanamide
CID 115165838
N-[[4-(aminomethyl)phenyl]methyl]-N-methyl-2-(3-methylphenyl)ethanamine
CID 115213284
2,2-dimethyl-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-ol
CID 62266896
methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate
CID 115233522
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
N-methyl-N-[2-(3-methylphenyl)ethyl]-2-oxoacetamide
CID 115166756
2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid
CID 115164386

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid (CID 115220460) is 3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid is Cc1cccc(CCN(C)CC(C)(C)CC(=O)O)c1.
What is the InChIKey of 3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid?
The InChIKey is UCRVHFUFRBYAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-13-6-5-7-14(10-13)8-9-17(4)12-16(2,3)11-15(18)19/h5-7,10H,8-9,11-12H2,1-4H3,(H,18,19).
What are the key properties of 3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid?
3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid is sourced from PubChem (CID 115220460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).