2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid

C18H32N2O5 — CID 174923896

IUPAC2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid
SMILESCC(C)(O)N(C(C)(C)O)C(C)(C)O.CN(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H21NO3.C9H11NO2/c1-7(2,11)10(8(3,4)12)9(5,6)13;1-10(2)8-5-3-7(4-6-8)9(11)12/h11-13H,1-6H3;3-6H,1-2H3,(H,11,12)
InChIKeyLJRQTMBFPNKMEW-UHFFFAOYSA-N
MW356.46 g/mol
LogP1.92
Rot. Bonds5

About 2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid

2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid (PubChem CID 174923896) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid
PubChem CID174923896
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Name2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid
SMILESCC(C)(O)N(C(C)(C)O)C(C)(C)O.CN(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H21NO3.C9H11NO2/c1-7(2,11)10(8(3,4)12)9(5,6)13;1-10(2)8-5-3-7(4-6-8)9(11)12/h11-13H,1-6H3;3-6H,1-2H3,(H,11,12)
InChIKeyLJRQTMBFPNKMEW-UHFFFAOYSA-N
XLogP1.92
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
CID 144734736
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
4-(dimethylamino)benzoic acid;ethoxyethane
CID 69006892
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
4-(dimethylamino)benzoic acid;2-ethylbenzoic acid
CID 159516213
4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 90753530
4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine
CID 139147116
terephthalic acid
CID 160582437
1,2-bis[4-(dimethylamino)phenyl]ethene-1,2-dithiol
CID 72743774
4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
CID 66812492

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid?
The IUPAC name of 2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid (CID 174923896) is 2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid.
What is the SMILES notation for 2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid?
The canonical SMILES for 2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid is CC(C)(O)N(C(C)(C)O)C(C)(C)O.CN(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid?
The InChIKey is LJRQTMBFPNKMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3.C9H11NO2/c1-7(2,11)10(8(3,4)12)9(5,6)13;1-10(2)8-5-3-7(4-6-8)9(11)12/h11-13H,1-6H3;3-6H,1-2H3,(H,11,12).
What are the key properties of 2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid?
2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid has a molecular weight of 356.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid is sourced from PubChem (CID 174923896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).