2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid

C17H24ClNO3 — CID 122128997

IUPAC2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
SMILESC=CCOc1ccc(CNCC(CC)(CC)C(=O)O)cc1Cl
InChIInChI=1S/C17H24ClNO3/c1-4-9-22-15-8-7-13(10-14(15)18)11-19-12-17(5-2,6-3)16(20)21/h4,7-8,10,19H,1,5-6,9,11-12H2,2-3H3,(H,20,21)
InChIKeyBZDVBGMUAPIVJD-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.89
Rot. Bonds10

About 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid

2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122128997) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122128997
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
SMILESC=CCOc1ccc(CNCC(CC)(CC)C(=O)O)cc1Cl
InChIInChI=1S/C17H24ClNO3/c1-4-9-22-15-8-7-13(10-14(15)18)11-19-12-17(5-2,6-3)16(20)21/h4,7-8,10,19H,1,5-6,9,11-12H2,2-3H3,(H,20,21)
InChIKeyBZDVBGMUAPIVJD-UHFFFAOYSA-N
XLogP3.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129327
1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol
CID 111468776
N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine
CID 17157875
2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128411
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 110928600
methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate
CID 12796233
2-ethyl-2-[[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]methyl]butanoic acid
CID 122129258
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol
CID 111469460
2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid
CID 122129128
N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006136
4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid
CID 102536561
2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methoxy]-3-methoxyphenyl]acetic acid
CID 3534941

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid (CID 122128997) is 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid is C=CCOc1ccc(CNCC(CC)(CC)C(=O)O)cc1Cl.
What is the InChIKey of 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is BZDVBGMUAPIVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-4-9-22-15-8-7-13(10-14(15)18)11-19-12-17(5-2,6-3)16(20)21/h4,7-8,10,19H,1,5-6,9,11-12H2,2-3H3,(H,20,21).
What are the key properties of 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid?
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 325.84 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).