2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid

C14H20ClNO3 — CID 113456611

IUPAC2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1c(Cl)cccc1OC
InChIInChI=1S/C14H20ClNO3/c1-4-10(2)16(9-14(17)18)8-11-12(15)6-5-7-13(11)19-3/h5-7,10H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyCAHPWYASXMEBGO-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.03
Rot. Bonds7

About 2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid

2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid (PubChem CID 113456611) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid
PubChem CID113456611
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1c(Cl)cccc1OC
InChIInChI=1S/C14H20ClNO3/c1-4-10(2)16(9-14(17)18)8-11-12(15)6-5-7-13(11)19-3/h5-7,10H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyCAHPWYASXMEBGO-UHFFFAOYSA-N
XLogP3.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 60833584
2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 104819003
2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 104819002
2-[butan-2-yl-[(2-methoxy-5-methylphenyl)methyl]amino]acetic acid
CID 60834543
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114
2-[(2-chloro-6-methoxyphenyl)methylamino]-3-methylbutanamide
CID 106344568
3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid
CID 104816509
2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 65057446
2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid
CID 65057535
3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid
CID 113456606
4-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]pentanoic acid
CID 120689371
2-[butan-2-yl-[2-(2,4-dichlorophenoxy)ethyl]amino]acetic acid
CID 60833285

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid (CID 113456611) is 2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid is CCC(C)N(CC(=O)O)Cc1c(Cl)cccc1OC.
What is the InChIKey of 2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid?
The InChIKey is CAHPWYASXMEBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-4-10(2)16(9-14(17)18)8-11-12(15)6-5-7-13(11)19-3/h5-7,10H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid?
2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid has a molecular weight of 285.77 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 113456611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).