2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid

C17H27NO2 — CID 122040131

IUPAC2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid
SMILESCCCN(CCc1ccc(C(C)(C)C)cc1)CC(=O)O
InChIInChI=1S/C17H27NO2/c1-5-11-18(13-16(19)20)12-10-14-6-8-15(9-7-14)17(2,3)4/h6-9H,5,10-13H2,1-4H3,(H,19,20)
InChIKeyLQVJNBBMTTWSIH-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.32
Rot. Bonds7

About 2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid

2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid (PubChem CID 122040131) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid
PubChem CID122040131
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid
SMILESCCCN(CCc1ccc(C(C)(C)C)cc1)CC(=O)O
InChIInChI=1S/C17H27NO2/c1-5-11-18(13-16(19)20)12-10-14-6-8-15(9-7-14)17(2,3)4/h6-9H,5,10-13H2,1-4H3,(H,19,20)
InChIKeyLQVJNBBMTTWSIH-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39379496
methyl 2-[(4-tert-butylphenyl)methyl-propylamino]acetate
CID 61036084
2-[(4-tert-butylbenzoyl)-propylamino]acetic acid
CID 61011522
2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910
N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride
CID 115195005
2-[tert-butyl-[(4-tert-butylphenyl)methyl]amino]acetic acid
CID 79269645
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148
2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
(4-tert-butylphenyl)-(4-propylphenyl)methanone
CID 24723303
2-[propyl-[(3-propylphenyl)methyl]amino]acetic acid
CID 122040180
ethane;2-[ethyl(propyl)amino]acetic acid
CID 143677754
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid?
The IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid (CID 122040131) is 2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid is CCCN(CCc1ccc(C(C)(C)C)cc1)CC(=O)O.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid?
The InChIKey is LQVJNBBMTTWSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-11-18(13-16(19)20)12-10-14-6-8-15(9-7-14)17(2,3)4/h6-9H,5,10-13H2,1-4H3,(H,19,20).
What are the key properties of 2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid?
2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid has a molecular weight of 277.41 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid is sourced from PubChem (CID 122040131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).