2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid

C16H25NO3 — CID 65055831

IUPAC2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid
SMILESCCCOc1cccc(CNC(C)(CCC)C(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-4-9-16(3,15(18)19)17-12-13-7-6-8-14(11-13)20-10-5-2/h6-8,11,17H,4-5,9-10,12H2,1-3H3,(H,18,19)
InChIKeyKXSZLXZAYQHWCC-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.21
Rot. Bonds9

About 2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid

2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid (PubChem CID 65055831) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid
PubChem CID65055831
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid
SMILESCCCOc1cccc(CNC(C)(CCC)C(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-4-9-16(3,15(18)19)17-12-13-7-6-8-14(11-13)20-10-5-2/h6-8,11,17H,4-5,9-10,12H2,1-3H3,(H,18,19)
InChIKeyKXSZLXZAYQHWCC-UHFFFAOYSA-N
XLogP3.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(methoxymethyl)phenyl]methylamino]-2-methylpentanoic acid
CID 61342159
2-methyl-2-[(3-methylphenyl)methylamino]pentanoic acid
CID 43619529
2-(hydroxymethyl)-2-[(3-propoxyphenyl)methylamino]propane-1,3-diol
CID 107850468
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 54847698
methyl 3-[(3-propoxyphenyl)methylamino]propanoate
CID 54901654
6-[3-(methoxymethyl)phenoxy]-2-methyl-2-(methylamino)hexanoic acid
CID 63985201
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
2-[3-[(tert-butylamino)methyl]phenoxy]-N-ethylacetamide
CID 63057746
3-[(3-propoxyphenyl)methylamino]benzamide
CID 61016518
2-oxo-3-(3-propoxyphenyl)propanoic acid
CID 62497459
2-(benzylamino)-2-methylheptanoic acid
CID 80557654
2-[(4-bromophenyl)methylamino]-2-methylpentanoic acid
CID 43619765

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid?
The IUPAC name of 2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid (CID 65055831) is 2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid is CCCOc1cccc(CNC(C)(CCC)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid?
The InChIKey is KXSZLXZAYQHWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-9-16(3,15(18)19)17-12-13-7-6-8-14(11-13)20-10-5-2/h6-8,11,17H,4-5,9-10,12H2,1-3H3,(H,18,19).
What are the key properties of 2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid?
2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid has a molecular weight of 279.38 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 65055831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).