4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid

C13H19NO2 — CID 67395946

IUPAC4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid
SMILESC[C@@H](N)c1ccc(C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C13H19NO2/c1-8(14)9-5-6-10(12(15)16)11(7-9)13(2,3)4/h5-8H,14H2,1-4H3,(H,15,16)/t8-/m1/s1
InChIKeyANICETXDMWSUJC-MRVPVSSYSA-N
MW221.30 g/mol
LogP2.70
Rot. Bonds2

About 4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid

4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid (PubChem CID 67395946) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid
PubChem CID67395946
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid
SMILESC[C@@H](N)c1ccc(C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C13H19NO2/c1-8(14)9-5-6-10(12(15)16)11(7-9)13(2,3)4/h5-8H,14H2,1-4H3,(H,15,16)/t8-/m1/s1
InChIKeyANICETXDMWSUJC-MRVPVSSYSA-N
XLogP2.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-4-propan-2-ylbenzoic acid
CID 70422407
4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
CID 66868233
5-(1-aminoethyl)-2-chlorobenzoic acid
CID 55271591
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790
1-(3-tert-butyl-4-ethoxyphenyl)ethanamine
CID 5123257
methyl 4-[(1R)-1-aminoethyl]-2-methylbenzoate
CID 124539705
5-[(1R)-1-aminoethyl]-2-hydroxybenzamide
CID 55255475
1-[4-carboxy-3-(trifluoromethyl)phenyl]ethanesulfinate
CID 174274247
4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid
CID 82541823
4-(1-amino-2-oxopropyl)-2-methylbenzoic acid
CID 69415737
2-amino-4-(1-iodoethyl)benzoic acid
CID 174433764
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid?
The IUPAC name of 4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid (CID 67395946) is 4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid?
The canonical SMILES for 4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid is C[C@@H](N)c1ccc(C(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid?
The InChIKey is ANICETXDMWSUJC-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(14)9-5-6-10(12(15)16)11(7-9)13(2,3)4/h5-8H,14H2,1-4H3,(H,15,16)/t8-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid?
4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid is sourced from PubChem (CID 67395946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).