bis(4-(ethylamino)benzoic acid);propane-1,3-diol

C21H30N2O6 — CID 175444404

IUPACbis(4-(ethylamino)benzoic acid);propane-1,3-diol
SMILESCCNc1ccc(C(=O)O)cc1.CCNc1ccc(C(=O)O)cc1.OCCCO
InChIInChI=1S/2C9H11NO2.C3H8O2/c2*1-2-10-8-5-3-7(4-6-8)9(11)12;4-2-1-3-5/h2*3-6,10H,2H2,1H3,(H,11,12);4-5H,1-3H2
InChIKeyZNSOOUZKEMUURV-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.99
Rot. Bonds8

About bis(4-(ethylamino)benzoic acid);propane-1,3-diol

bis(4-(ethylamino)benzoic acid);propane-1,3-diol (PubChem CID 175444404) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is bis(4-(ethylamino)benzoic acid);propane-1,3-diol.

Molecular Properties

Compound Namebis(4-(ethylamino)benzoic acid);propane-1,3-diol
PubChem CID175444404
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Namebis(4-(ethylamino)benzoic acid);propane-1,3-diol
SMILESCCNc1ccc(C(=O)O)cc1.CCNc1ccc(C(=O)O)cc1.OCCCO
InChIInChI=1S/2C9H11NO2.C3H8O2/c2*1-2-10-8-5-3-7(4-6-8)9(11)12;4-2-1-3-5/h2*3-6,10H,2H2,1H3,(H,11,12);4-5H,1-3H2
InChIKeyZNSOOUZKEMUURV-UHFFFAOYSA-N
XLogP2.99
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 52.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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[4-(ethylamino)phenyl]carbamic acid
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CID 67530978
4-(3,3-difluoropropylamino)benzoic acid
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CID 22346223
4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
CID 898305
4-(4-methylpentylamino)benzoic acid
CID 63003341
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Frequently Asked Questions

What is the IUPAC name of bis(4-(ethylamino)benzoic acid);propane-1,3-diol?
The IUPAC name of bis(4-(ethylamino)benzoic acid);propane-1,3-diol (CID 175444404) is bis(4-(ethylamino)benzoic acid);propane-1,3-diol.
What is the SMILES notation for bis(4-(ethylamino)benzoic acid);propane-1,3-diol?
The canonical SMILES for bis(4-(ethylamino)benzoic acid);propane-1,3-diol is CCNc1ccc(C(=O)O)cc1.CCNc1ccc(C(=O)O)cc1.OCCCO.
What is the InChIKey of bis(4-(ethylamino)benzoic acid);propane-1,3-diol?
The InChIKey is ZNSOOUZKEMUURV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11NO2.C3H8O2/c2*1-2-10-8-5-3-7(4-6-8)9(11)12;4-2-1-3-5/h2*3-6,10H,2H2,1H3,(H,11,12);4-5H,1-3H2.
What are the key properties of bis(4-(ethylamino)benzoic acid);propane-1,3-diol?
bis(4-(ethylamino)benzoic acid);propane-1,3-diol has a molecular weight of 406.48 g/mol, XLogP of 2.99, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(ethylamino)benzoic acid);propane-1,3-diol is sourced from PubChem (CID 175444404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).