3-chloro-3-methylbutan-2-amine;hydrochloride

C5H13Cl2N — CID 139691208

IUPAC3-chloro-3-methylbutan-2-amine;hydrochloride
SMILESCC(N)C(C)(C)Cl.Cl
InChIInChI=1S/C5H12ClN.ClH/c1-4(7)5(2,3)6;/h4H,7H2,1-3H3;1H
InChIKeyODQDMDWUUUTGCU-UHFFFAOYSA-N
MW158.07 g/mol
LogP1.77
Rot. Bonds1

About 3-chloro-3-methylbutan-2-amine;hydrochloride

3-chloro-3-methylbutan-2-amine;hydrochloride (PubChem CID 139691208) has the molecular formula C5H13Cl2N and a molecular weight of 158.07 g/mol. Its IUPAC name is 3-chloro-3-methylbutan-2-amine;hydrochloride.

Molecular Properties

Compound Name3-chloro-3-methylbutan-2-amine;hydrochloride
PubChem CID139691208
Molecular FormulaC5H13Cl2N
Molecular Weight158.07 g/mol
Exact Mass157.04
IUPAC Name3-chloro-3-methylbutan-2-amine;hydrochloride
SMILESCC(N)C(C)(C)Cl.Cl
InChIInChI=1S/C5H12ClN.ClH/c1-4(7)5(2,3)6;/h4H,7H2,1-3H3;1H
InChIKeyODQDMDWUUUTGCU-UHFFFAOYSA-N
XLogP1.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-methylbutan-2-amine;hydrochloride?
The IUPAC name of 3-chloro-3-methylbutan-2-amine;hydrochloride (CID 139691208) is 3-chloro-3-methylbutan-2-amine;hydrochloride.
What is the SMILES notation for 3-chloro-3-methylbutan-2-amine;hydrochloride?
The canonical SMILES for 3-chloro-3-methylbutan-2-amine;hydrochloride is CC(N)C(C)(C)Cl.Cl.
What is the InChIKey of 3-chloro-3-methylbutan-2-amine;hydrochloride?
The InChIKey is ODQDMDWUUUTGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClN.ClH/c1-4(7)5(2,3)6;/h4H,7H2,1-3H3;1H.
What are the key properties of 3-chloro-3-methylbutan-2-amine;hydrochloride?
3-chloro-3-methylbutan-2-amine;hydrochloride has a molecular weight of 158.07 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-methylbutan-2-amine;hydrochloride is sourced from PubChem (CID 139691208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).