3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol

C7H16Cl2N2O — CID 90238172

IUPAC3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol
SMILESCN(C)CC(CN)C(O)C(Cl)Cl
InChIInChI=1S/C7H16Cl2N2O/c1-11(2)4-5(3-10)6(12)7(8)9/h5-7,12H,3-4,10H2,1-2H3
InChIKeyJQOHRPCWWRFUEL-UHFFFAOYSA-N
MW215.12 g/mol
LogP0.29
Rot. Bonds5

About 3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol

3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol (PubChem CID 90238172) has the molecular formula C7H16Cl2N2O and a molecular weight of 215.12 g/mol. Its IUPAC name is 3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol.

Molecular Properties

Compound Name3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol
PubChem CID90238172
Molecular FormulaC7H16Cl2N2O
Molecular Weight215.12 g/mol
Exact Mass214.06
IUPAC Name3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol
SMILESCN(C)CC(CN)C(O)C(Cl)Cl
InChIInChI=1S/C7H16Cl2N2O/c1-11(2)4-5(3-10)6(12)7(8)9/h5-7,12H,3-4,10H2,1-2H3
InChIKeyJQOHRPCWWRFUEL-UHFFFAOYSA-N
XLogP0.29
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.12
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-2-(aminomethyl)-3-(dimethylamino)-1-phenylpropan-1-ol
CID 39869601
1-(dimethylamino)propan-2-ol;ethane-1,2-diamine
CID 174810904
aminomethyl-dihydroxy-methylphosphanium
CID 6395030
4-amino-1-(dimethylamino)butan-2-ol;hydrochloride
CID 83967321
2-(aminomethyl)-3-(dimethylamino)propanoic acid
CID 151961151
N'-[1-(dimethylamino)propan-2-yl]-2-propan-2-ylpropane-1,3-diamine
CID 107442614
3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol
CID 174240047
bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride
CID 173321209
1-[[(2S)-1-aminopropan-2-yl]-methylamino]propan-2-ol
CID 130729630
2-tert-butyl-N',N'-dimethylpropane-1,3-diamine
CID 117242323
2-chloro-N,N-dimethylpropan-1-amine;hydron;chloride
CID 74765572
tetrakis(aminomethyl-dihydroxy-methylphosphanium);manganese;tetrahydrate
CID 6395069

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol?
The IUPAC name of 3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol (CID 90238172) is 3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol.
What is the SMILES notation for 3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol?
The canonical SMILES for 3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol is CN(C)CC(CN)C(O)C(Cl)Cl.
What is the InChIKey of 3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol?
The InChIKey is JQOHRPCWWRFUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16Cl2N2O/c1-11(2)4-5(3-10)6(12)7(8)9/h5-7,12H,3-4,10H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol?
3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol has a molecular weight of 215.12 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1,1-dichloro-4-(dimethylamino)butan-2-ol is sourced from PubChem (CID 90238172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).