2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid

C18H29NO2 — CID 115462976

IUPAC2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid
SMILESCCC(CC)N(Cc1ccccc1CC(=O)O)CC(C)C
InChIInChI=1S/C18H29NO2/c1-5-17(6-2)19(12-14(3)4)13-16-10-8-7-9-15(16)11-18(20)21/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,20,21)
InChIKeyHCTXXSMPZWWQMK-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.96
Rot. Bonds9

About 2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid

2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid (PubChem CID 115462976) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid
PubChem CID115462976
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid
SMILESCCC(CC)N(Cc1ccccc1CC(=O)O)CC(C)C
InChIInChI=1S/C18H29NO2/c1-5-17(6-2)19(12-14(3)4)13-16-10-8-7-9-15(16)11-18(20)21/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,20,21)
InChIKeyHCTXXSMPZWWQMK-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid (CID 115462976) is 2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid is CCC(CC)N(Cc1ccccc1CC(=O)O)CC(C)C.
What is the InChIKey of 2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid?
The InChIKey is HCTXXSMPZWWQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-17(6-2)19(12-14(3)4)13-16-10-8-7-9-15(16)11-18(20)21/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,20,21).
What are the key properties of 2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid?
2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid has a molecular weight of 291.44 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 115462976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).