ethyl 4-(1-aminopropan-2-ylamino)benzoate

C12H18N2O2 — CID 103387755

IUPACethyl 4-(1-aminopropan-2-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)CN)cc1
InChIInChI=1S/C12H18N2O2/c1-3-16-12(15)10-4-6-11(7-5-10)14-9(2)8-13/h4-7,9,14H,3,8,13H2,1-2H3
InChIKeyXTNSJORKVVAQAZ-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.62
Rot. Bonds5

About ethyl 4-(1-aminopropan-2-ylamino)benzoate

ethyl 4-(1-aminopropan-2-ylamino)benzoate (PubChem CID 103387755) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 4-(1-aminopropan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-aminopropan-2-ylamino)benzoate
PubChem CID103387755
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 4-(1-aminopropan-2-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)CN)cc1
InChIInChI=1S/C12H18N2O2/c1-3-16-12(15)10-4-6-11(7-5-10)14-9(2)8-13/h4-7,9,14H,3,8,13H2,1-2H3
InChIKeyXTNSJORKVVAQAZ-UHFFFAOYSA-N
XLogP1.62
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(1-aminopropan-2-ylamino)benzoic acid
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ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate
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ethyl 4-[(5-amino-1-methoxypentan-2-yl)amino]benzoate
CID 103387754
propan-2-yl 4-(butan-2-ylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-aminopropan-2-ylamino)benzoate?
The IUPAC name of ethyl 4-(1-aminopropan-2-ylamino)benzoate (CID 103387755) is ethyl 4-(1-aminopropan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 4-(1-aminopropan-2-ylamino)benzoate?
The canonical SMILES for ethyl 4-(1-aminopropan-2-ylamino)benzoate is CCOC(=O)c1ccc(NC(C)CN)cc1.
What is the InChIKey of ethyl 4-(1-aminopropan-2-ylamino)benzoate?
The InChIKey is XTNSJORKVVAQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-16-12(15)10-4-6-11(7-5-10)14-9(2)8-13/h4-7,9,14H,3,8,13H2,1-2H3.
What are the key properties of ethyl 4-(1-aminopropan-2-ylamino)benzoate?
ethyl 4-(1-aminopropan-2-ylamino)benzoate has a molecular weight of 222.29 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-aminopropan-2-ylamino)benzoate is sourced from PubChem (CID 103387755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).