benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride

C16H33ClN2O5 — CID 20833886

IUPACbenzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride
SMILESCCC(O)(CN(C)C)CN(C)C.Cl.O.O.O=C(O)c1ccccc1
InChIInChI=1S/C9H22N2O.C7H6O2.ClH.2H2O/c1-6-9(12,7-10(2)3)8-11(4)5;8-7(9)6-4-2-1-3-5-6;;;/h12H,6-8H2,1-5H3;1-5H,(H,8,9);1H;2*1H2
InChIKeyAEARXGRZCABKRO-UHFFFAOYSA-N
MW368.90 g/mol
LogP0.41
Rot. Bonds6

About benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride

benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride (PubChem CID 20833886) has the molecular formula C16H33ClN2O5 and a molecular weight of 368.90 g/mol. Its IUPAC name is benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride.

Molecular Properties

Compound Namebenzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride
PubChem CID20833886
Molecular FormulaC16H33ClN2O5
Molecular Weight368.90 g/mol
Exact Mass368.21
IUPAC Namebenzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride
SMILESCCC(O)(CN(C)C)CN(C)C.Cl.O.O.O=C(O)c1ccccc1
InChIInChI=1S/C9H22N2O.C7H6O2.ClH.2H2O/c1-6-9(12,7-10(2)3)8-11(4)5;8-7(9)6-4-2-1-3-5-6;;;/h12H,6-8H2,1-5H3;1-5H,(H,8,9);1H;2*1H2
InChIKeyAEARXGRZCABKRO-UHFFFAOYSA-N
XLogP0.41
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.90
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride?
The IUPAC name of benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride (CID 20833886) is benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride.
What is the SMILES notation for benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride?
The canonical SMILES for benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride is CCC(O)(CN(C)C)CN(C)C.Cl.O.O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride?
The InChIKey is AEARXGRZCABKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O.C7H6O2.ClH.2H2O/c1-6-9(12,7-10(2)3)8-11(4)5;8-7(9)6-4-2-1-3-5-6;;;/h12H,6-8H2,1-5H3;1-5H,(H,8,9);1H;2*1H2.
What are the key properties of benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride?
benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride has a molecular weight of 368.90 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride is sourced from PubChem (CID 20833886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).