2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid

C13H17Cl2NO2 — CID 65057535

IUPAC2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-3-9(2)16(8-13(17)18)7-10-4-11(14)6-12(15)5-10/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyCGPAJCYXXRTWOJ-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.68
Rot. Bonds6

About 2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid

2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid (PubChem CID 65057535) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid
PubChem CID65057535
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-3-9(2)16(8-13(17)18)7-10-4-11(14)6-12(15)5-10/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyCGPAJCYXXRTWOJ-UHFFFAOYSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 65057880
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CID 62102432
2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 65057446
2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-butan-2-ylamino]acetic acid
CID 65057445
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114
2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid
CID 113456611
2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
CID 60833890
2-[butan-2-yl(2-methylpropyl)amino]acetic acid
CID 60835163
2-[butan-2-yl-[2-(2,4-dichlorophenoxy)ethyl]amino]acetic acid
CID 60833285
2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043927
2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 60834067

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid (CID 65057535) is 2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid is CCC(C)N(CC(=O)O)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid?
The InChIKey is CGPAJCYXXRTWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-3-9(2)16(8-13(17)18)7-10-4-11(14)6-12(15)5-10/h4-6,9H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid?
2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid has a molecular weight of 290.19 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 65057535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).