2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid

C16H25NO3 — CID 122073056

IUPAC2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCCOc1cccc(CNCC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-4-20-15-7-5-6-13(9-15)10-17-11-14(16(18)19)8-12(2)3/h5-7,9,12,14,17H,4,8,10-11H2,1-3H3,(H,18,19)
InChIKeyDPOYPLZSQUOGNS-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.92
Rot. Bonds9

About 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid

2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073056) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073056
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCCOc1cccc(CNCC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-4-20-15-7-5-6-13(9-15)10-17-11-14(16(18)19)8-12(2)3/h5-7,9,12,14,17H,4,8,10-11H2,1-3H3,(H,18,19)
InChIKeyDPOYPLZSQUOGNS-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073142
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126
N-[(3-ethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64570264
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
CID 102535865
2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122128133
2-ethoxy-N-[(3-ethoxyphenyl)methyl]propan-1-amine
CID 115655619
1-[(3-ethoxyphenyl)methylamino]butan-2-ol
CID 60884367
2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid
CID 122072946
4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496650
3-[(3-ethoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
CID 103731605
1-[(3-ethoxyphenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 54937824

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid (CID 122073056) is 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid is CCOc1cccc(CNCC(CC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is DPOYPLZSQUOGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-20-15-7-5-6-13(9-15)10-17-11-14(16(18)19)8-12(2)3/h5-7,9,12,14,17H,4,8,10-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).