(3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride

C8H22Cl2N2 — CID 25191804

IUPAC(3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride
SMILESCC(C)[C@H](N)[C@@H](N)C(C)C.Cl.Cl
InChIInChI=1S/C8H20N2.2ClH/c1-5(2)7(9)8(10)6(3)4;;/h5-8H,9-10H2,1-4H3;2*1H/t7-,8-;;/m0../s1
InChIKeyDBBIHMCJXWNFHF-FOMWZSOGSA-N
MW217.18 g/mol
LogP1.80
Rot. Bonds3

About (3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride

(3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride (PubChem CID 25191804) has the molecular formula C8H22Cl2N2 and a molecular weight of 217.18 g/mol. Its IUPAC name is (3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride.

Molecular Properties

Compound Name(3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride
PubChem CID25191804
Molecular FormulaC8H22Cl2N2
Molecular Weight217.18 g/mol
Exact Mass216.12
IUPAC Name(3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride
SMILESCC(C)[C@H](N)[C@@H](N)C(C)C.Cl.Cl
InChIInChI=1S/C8H20N2.2ClH/c1-5(2)7(9)8(10)6(3)4;;/h5-8H,9-10H2,1-4H3;2*1H/t7-,8-;;/m0../s1
InChIKeyDBBIHMCJXWNFHF-FOMWZSOGSA-N
XLogP1.80
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride?
The IUPAC name of (3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride (CID 25191804) is (3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride.
What is the SMILES notation for (3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride?
The canonical SMILES for (3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride is CC(C)[C@H](N)[C@@H](N)C(C)C.Cl.Cl.
What is the InChIKey of (3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride?
The InChIKey is DBBIHMCJXWNFHF-FOMWZSOGSA-N. The full InChI is InChI=1S/C8H20N2.2ClH/c1-5(2)7(9)8(10)6(3)4;;/h5-8H,9-10H2,1-4H3;2*1H/t7-,8-;;/m0../s1.
What are the key properties of (3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride?
(3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride has a molecular weight of 217.18 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2,5-dimethylhexane-3,4-diamine;dihydrochloride is sourced from PubChem (CID 25191804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).