2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid

C16H23NO2 — CID 114078379

IUPAC2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid
SMILESCc1cc(C)c(CN(CC(=O)O)CC2CC2)cc1C
InChIInChI=1S/C16H23NO2/c1-11-6-13(3)15(7-12(11)2)9-17(10-16(18)19)8-14-4-5-14/h6-7,14H,4-5,8-10H2,1-3H3,(H,18,19)
InChIKeyKXBYAJZORGPCJJ-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.91
Rot. Bonds6

About 2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid

2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid (PubChem CID 114078379) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid
PubChem CID114078379
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid
SMILESCc1cc(C)c(CN(CC(=O)O)CC2CC2)cc1C
InChIInChI=1S/C16H23NO2/c1-11-6-13(3)15(7-12(11)2)9-17(10-16(18)19)8-14-4-5-14/h6-7,14H,4-5,8-10H2,1-3H3,(H,18,19)
InChIKeyKXBYAJZORGPCJJ-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyclopropylmethyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 43656550
2-[cyclopropylmethyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]acetic acid
CID 104792711
2-[(2-cyanophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656617
2-[cyclopropylmethyl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 43655080
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid
CID 43656682
2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 62101944
2-[cyclopropylmethyl-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]amino]acetic acid
CID 66189953
2-[benzyl(cyclobutylmethyl)amino]acetic acid
CID 119134931
2-[cyclopropylmethyl-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino]acetic acid
CID 43656513
2-[cyclopropylmethyl-[2-(diethylamino)ethyl]amino]acetic acid
CID 43656536
2-[(3-chloro-2-methylprop-2-enyl)-(cyclopropylmethyl)amino]acetic acid
CID 106439202
2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656628

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid (CID 114078379) is 2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid is Cc1cc(C)c(CN(CC(=O)O)CC2CC2)cc1C.
What is the InChIKey of 2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid?
The InChIKey is KXBYAJZORGPCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-6-13(3)15(7-12(11)2)9-17(10-16(18)19)8-14-4-5-14/h6-7,14H,4-5,8-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid?
2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid has a molecular weight of 261.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 114078379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).