propan-2-yl 5-amino-2-(butylamino)benzoate

C14H22N2O2 — CID 100638483

IUPACpropan-2-yl 5-amino-2-(butylamino)benzoate
SMILESCCCCNc1ccc(N)cc1C(=O)OC(C)C
InChIInChI=1S/C14H22N2O2/c1-4-5-8-16-13-7-6-11(15)9-12(13)14(17)18-10(2)3/h6-7,9-10,16H,4-5,8,15H2,1-3H3
InChIKeyJGUXDBBATCXYKF-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.05
Rot. Bonds6

About propan-2-yl 5-amino-2-(butylamino)benzoate

propan-2-yl 5-amino-2-(butylamino)benzoate (PubChem CID 100638483) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is propan-2-yl 5-amino-2-(butylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-2-(butylamino)benzoate
PubChem CID100638483
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namepropan-2-yl 5-amino-2-(butylamino)benzoate
SMILESCCCCNc1ccc(N)cc1C(=O)OC(C)C
InChIInChI=1S/C14H22N2O2/c1-4-5-8-16-13-7-6-11(15)9-12(13)14(17)18-10(2)3/h6-7,9-10,16H,4-5,8,15H2,1-3H3
InChIKeyJGUXDBBATCXYKF-UHFFFAOYSA-N
XLogP3.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate
CID 100653770
propyl 5-amino-2-(propylamino)benzoate
CID 100638070
5-amino-2-(7-methyloctylamino)benzoic acid
CID 107817773
5-amino-2-(3-methoxypropylamino)-N-propan-2-ylbenzamide
CID 100640503
propyl 5-amino-2-(ethylamino)benzoate
CID 100637868
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate
CID 106341818
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
2-(butylamino)-5-methylbenzoic acid
CID 18802498
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
CID 61312260
propan-2-yl 4-(butylamino)benzoate
CID 43228867

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-2-(butylamino)benzoate?
The IUPAC name of propan-2-yl 5-amino-2-(butylamino)benzoate (CID 100638483) is propan-2-yl 5-amino-2-(butylamino)benzoate.
What is the SMILES notation for propan-2-yl 5-amino-2-(butylamino)benzoate?
The canonical SMILES for propan-2-yl 5-amino-2-(butylamino)benzoate is CCCCNc1ccc(N)cc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-amino-2-(butylamino)benzoate?
The InChIKey is JGUXDBBATCXYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-5-8-16-13-7-6-11(15)9-12(13)14(17)18-10(2)3/h6-7,9-10,16H,4-5,8,15H2,1-3H3.
What are the key properties of propan-2-yl 5-amino-2-(butylamino)benzoate?
propan-2-yl 5-amino-2-(butylamino)benzoate has a molecular weight of 250.34 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-2-(butylamino)benzoate is sourced from PubChem (CID 100638483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).