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

C14H22N2O3 — CID 107445657

IUPAC3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCCNC(C)(C)C
InChIInChI=1S/C14H22N2O3/c1-14(2,3)16-8-7-15-11-9-10(13(17)18)5-6-12(11)19-4/h5-6,9,15-16H,7-8H2,1-4H3,(H,17,18)
InChIKeyQMOCHGNRVJMSEE-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.19
Rot. Bonds6

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

3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid (PubChem CID 107445657) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
PubChem CID107445657
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCCNC(C)(C)C
InChIInChI=1S/C14H22N2O3/c1-14(2,3)16-8-7-15-11-9-10(13(17)18)5-6-12(11)19-4/h5-6,9,15-16H,7-8H2,1-4H3,(H,17,18)
InChIKeyQMOCHGNRVJMSEE-UHFFFAOYSA-N
XLogP2.19
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methylbenzoic acid
CID 107445147
4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid
CID 55229746
N'-tert-butyl-N-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 54807795
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
4-methoxy-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 63743799
3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742283
3-(butan-2-ylamino)-4-methoxybenzoic acid
CID 63742955
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid
CID 17058701
4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
CID 63744142
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid
CID 63742291
4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 63742611

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid (CID 107445657) is 3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCCNC(C)(C)C.
What is the InChIKey of 3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid?
The InChIKey is QMOCHGNRVJMSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-14(2,3)16-8-7-15-11-9-10(13(17)18)5-6-12(11)19-4/h5-6,9,15-16H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid?
3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 107445657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).