4-[1-adamantylmethyl(methyl)amino]butanoic acid

C16H27NO2 — CID 55006119

IUPAC4-[1-adamantylmethyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NO2/c1-17(4-2-3-15(18)19)11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,2-11H2,1H3,(H,18,19)
InChIKeyKVLGKMHFCRMPJD-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.00
Rot. Bonds6

About 4-[1-adamantylmethyl(methyl)amino]butanoic acid

4-[1-adamantylmethyl(methyl)amino]butanoic acid (PubChem CID 55006119) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 4-[1-adamantylmethyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[1-adamantylmethyl(methyl)amino]butanoic acid
PubChem CID55006119
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name4-[1-adamantylmethyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NO2/c1-17(4-2-3-15(18)19)11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,2-11H2,1H3,(H,18,19)
InChIKeyKVLGKMHFCRMPJD-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-adamantylmethyl(methyl)amino]butanoic acid?
The IUPAC name of 4-[1-adamantylmethyl(methyl)amino]butanoic acid (CID 55006119) is 4-[1-adamantylmethyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-[1-adamantylmethyl(methyl)amino]butanoic acid?
The canonical SMILES for 4-[1-adamantylmethyl(methyl)amino]butanoic acid is CN(CCCC(=O)O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[1-adamantylmethyl(methyl)amino]butanoic acid?
The InChIKey is KVLGKMHFCRMPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-17(4-2-3-15(18)19)11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,2-11H2,1H3,(H,18,19).
What are the key properties of 4-[1-adamantylmethyl(methyl)amino]butanoic acid?
4-[1-adamantylmethyl(methyl)amino]butanoic acid has a molecular weight of 265.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-adamantylmethyl(methyl)amino]butanoic acid is sourced from PubChem (CID 55006119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).