3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid

C14H21NO3 — CID 119911747

IUPAC3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid
SMILESCC(C)Oc1ccccc1CN(C)CCC(=O)O
InChIInChI=1S/C14H21NO3/c1-11(2)18-13-7-5-4-6-12(13)10-15(3)9-8-14(16)17/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyCRONOBOACJMSFJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.38
Rot. Bonds7

About 3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid

3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid (PubChem CID 119911747) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid
PubChem CID119911747
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid
SMILESCC(C)Oc1ccccc1CN(C)CCC(=O)O
InChIInChI=1S/C14H21NO3/c1-11(2)18-13-7-5-4-6-12(13)10-15(3)9-8-14(16)17/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyCRONOBOACJMSFJ-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride
CID 119911556
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61011180
2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid
CID 83969872
methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate
CID 58699866
3-[[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911597
2-[(2-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 54959628
4-(4-fluoro-N-methylanilino)-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide
CID 66679983
N,N-dimethyl-2-[(2-propan-2-yloxyphenyl)methylamino]propanamide
CID 43778094
2-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]-1-phenylpropan-1-ol
CID 54856739
2-methyl-3-[methyl-[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119228442
2-[2-[[2-(2-propan-2-yloxyphenyl)acetyl]amino]phenyl]acetic acid
CID 119218421

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid (CID 119911747) is 3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid is CC(C)Oc1ccccc1CN(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid?
The InChIKey is CRONOBOACJMSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(2)18-13-7-5-4-6-12(13)10-15(3)9-8-14(16)17/h4-7,11H,8-10H2,1-3H3,(H,16,17).
What are the key properties of 3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid?
3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 119911747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).