bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride

C13H34Cl4N2O2 — CID 173321209

IUPACbis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride
SMILESCCC.CN(C)CC(O)CCl.CN(C)CC(O)CCl.Cl.Cl
InChIInChI=1S/2C5H12ClNO.C3H8.2ClH/c2*1-7(2)4-5(8)3-6;1-3-2;;/h2*5,8H,3-4H2,1-2H3;3H2,1-2H3;2*1H
InChIKeyZTYBENYCVFREJL-UHFFFAOYSA-N
MW392.24 g/mol
LogP2.56
Rot. Bonds6

About bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride

bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride (PubChem CID 173321209) has the molecular formula C13H34Cl4N2O2 and a molecular weight of 392.24 g/mol. Its IUPAC name is bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride.

Molecular Properties

Compound Namebis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride
PubChem CID173321209
Molecular FormulaC13H34Cl4N2O2
Molecular Weight392.24 g/mol
Exact Mass390.14
IUPAC Namebis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride
SMILESCCC.CN(C)CC(O)CCl.CN(C)CC(O)CCl.Cl.Cl
InChIInChI=1S/2C5H12ClNO.C3H8.2ClH/c2*1-7(2)4-5(8)3-6;1-3-2;;/h2*5,8H,3-4H2,1-2H3;3H2,1-2H3;2*1H
InChIKeyZTYBENYCVFREJL-UHFFFAOYSA-N
XLogP2.56
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[methyl(pentyl)amino]propan-2-ol
CID 112561245
1,7-bis(dimethylamino)heptane-2,6-diol
CID 122517238
(2R)-1-(dimethylamino)-3-sulfanylpropan-2-ol
CID 164542247
4-amino-1-(dimethylamino)butan-2-ol;hydrochloride
CID 83967321
3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol
CID 142057138
2-(chloromethyl)-N,N-dimethylbutan-1-amine
CID 55303593
1,3-dichloropropan-2-ol;N,N-dipropylpropan-1-amine
CID 146662628
1-(dimethylamino)-3-(methylamino)propan-2-ol
CID 12700841
1-chloro-3-[ethyl(3-hydroxypropyl)amino]propan-2-ol
CID 59110283
1-(dimethylamino)-3-(ethoxyamino)propan-2-ol
CID 64974910
1-chloro-3-[pentyl(propan-2-yl)amino]propan-2-ol
CID 112561466
1-(dimethylamino)propan-2-ol;ethane-1,2-diamine
CID 174810904

Frequently Asked Questions

What is the IUPAC name of bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride?
The IUPAC name of bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride (CID 173321209) is bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride.
What is the SMILES notation for bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride?
The canonical SMILES for bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride is CCC.CN(C)CC(O)CCl.CN(C)CC(O)CCl.Cl.Cl.
What is the InChIKey of bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride?
The InChIKey is ZTYBENYCVFREJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12ClNO.C3H8.2ClH/c2*1-7(2)4-5(8)3-6;1-3-2;;/h2*5,8H,3-4H2,1-2H3;3H2,1-2H3;2*1H.
What are the key properties of bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride?
bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride has a molecular weight of 392.24 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride is sourced from PubChem (CID 173321209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).