1-chloro-3-methylbutane;hydrochloride

C5H12Cl2 — CID 172682521

IUPAC1-chloro-3-methylbutane;hydrochloride
SMILESCC(C)CCCl.Cl
InChIInChI=1S/C5H11Cl.ClH/c1-5(2)3-4-6;/h5H,3-4H2,1-2H3;1H
InChIKeyAPECWEJRCXUNNT-UHFFFAOYSA-N
MW143.06 g/mol
LogP2.69
Rot. Bonds2

About 1-chloro-3-methylbutane;hydrochloride

1-chloro-3-methylbutane;hydrochloride (PubChem CID 172682521) has the molecular formula C5H12Cl2 and a molecular weight of 143.06 g/mol. Its IUPAC name is 1-chloro-3-methylbutane;hydrochloride.

Molecular Properties

Compound Name1-chloro-3-methylbutane;hydrochloride
PubChem CID172682521
Molecular FormulaC5H12Cl2
Molecular Weight143.06 g/mol
Exact Mass142.03
IUPAC Name1-chloro-3-methylbutane;hydrochloride
SMILESCC(C)CCCl.Cl
InChIInChI=1S/C5H11Cl.ClH/c1-5(2)3-4-6;/h5H,3-4H2,1-2H3;1H
InChIKeyAPECWEJRCXUNNT-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.06
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 175745189
CID 175745189
5-chloro-3-methylpentan-1-amine;hydrochloride
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dipotassium;1-chloro-3-methylbutane;1-chloro-3-methylbut-1-ene;hydride;hexatetrafluoroborate
CID 173060564
dichloro(4-chlorobutan-2-yl)silane
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4-chloro-2-methylbutan-1-amine
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3-(2-chloroethyl)-7-methyloctan-2-one
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CID 116952715
N-(3-chloropropyl)-3-methylbutan-1-amine
CID 60668752
3-methylbutylphosphane;dihydrochloride
CID 172804723
1,5-dichloropentan-3-amine;hydrochloride
CID 23615808
bis(1,1-dichloroethane);bis(1,2-dichloroethane)
CID 175329145
N-(2-chloroethyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbutane;hydrochloride?
The IUPAC name of 1-chloro-3-methylbutane;hydrochloride (CID 172682521) is 1-chloro-3-methylbutane;hydrochloride.
What is the SMILES notation for 1-chloro-3-methylbutane;hydrochloride?
The canonical SMILES for 1-chloro-3-methylbutane;hydrochloride is CC(C)CCCl.Cl.
What is the InChIKey of 1-chloro-3-methylbutane;hydrochloride?
The InChIKey is APECWEJRCXUNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl.ClH/c1-5(2)3-4-6;/h5H,3-4H2,1-2H3;1H.
What are the key properties of 1-chloro-3-methylbutane;hydrochloride?
1-chloro-3-methylbutane;hydrochloride has a molecular weight of 143.06 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylbutane;hydrochloride is sourced from PubChem (CID 172682521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).