3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid

C14H22N2O2 — CID 107445147

IUPAC3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCCNC(C)(C)C
InChIInChI=1S/C14H22N2O2/c1-10-5-6-11(13(17)18)9-12(10)15-7-8-16-14(2,3)4/h5-6,9,15-16H,7-8H2,1-4H3,(H,17,18)
InChIKeyVHXRFVKAUVPFCC-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.49
Rot. Bonds5

About 3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid

3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid (PubChem CID 107445147) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid
PubChem CID107445147
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCCNC(C)(C)C
InChIInChI=1S/C14H22N2O2/c1-10-5-6-11(13(17)18)9-12(10)15-7-8-16-14(2,3)4/h5-6,9,15-16H,7-8H2,1-4H3,(H,17,18)
InChIKeyVHXRFVKAUVPFCC-UHFFFAOYSA-N
XLogP2.49
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
CID 107445657
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
CID 43715539
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
CID 19624653
3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 2995268
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid (CID 107445147) is 3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NCCNC(C)(C)C.
What is the InChIKey of 3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid?
The InChIKey is VHXRFVKAUVPFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10-5-6-11(13(17)18)9-12(10)15-7-8-16-14(2,3)4/h5-6,9,15-16H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid?
3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid is sourced from PubChem (CID 107445147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).