hexane-3,3-diamine

C6H16N2 — CID 18331048

IUPAChexane-3,3-diamine
SMILESCCCC(N)(N)CC
InChIInChI=1S/C6H16N2/c1-3-5-6(7,8)4-2/h3-5,7-8H2,1-2H3
InChIKeyJJQHTLAUSSTREE-UHFFFAOYSA-N
MW116.21 g/mol
LogP0.81
Rot. Bonds3

About hexane-3,3-diamine

hexane-3,3-diamine (PubChem CID 18331048) has the molecular formula C6H16N2 and a molecular weight of 116.21 g/mol. Its IUPAC name is hexane-3,3-diamine.

Molecular Properties

Compound Namehexane-3,3-diamine
PubChem CID18331048
Molecular FormulaC6H16N2
Molecular Weight116.21 g/mol
Exact Mass116.13
IUPAC Namehexane-3,3-diamine
SMILESCCCC(N)(N)CC
InChIInChI=1S/C6H16N2/c1-3-5-6(7,8)4-2/h3-5,7-8H2,1-2H3
InChIKeyJJQHTLAUSSTREE-UHFFFAOYSA-N
XLogP0.81
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.21
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tetracosane-4,4-diamine
CID 141059661
azane;3-ethylhexan-3-amine
CID 18676269
3,3,4-trimethylheptan-4-amine
CID 139427507
butane-1,2,2-triamine
CID 19824437
3-ethyl-2,2-dimethylhexan-3-amine
CID 54104973
2-propylpentane-1,1,1,2-tetramine
CID 141463069
2-iodopentan-2-amine
CID 144517487
tetracosane-6,6-diamine
CID 154005419
3-ethylheptan-3-amine
CID 12708037
3-ethyl-2-fluoro-2,3-dimethylhexane
CID 155261680
3,3-dimethylhexane
CID 11233
5-ethylnonan-5-amine;hydrochloride
CID 174766496

Frequently Asked Questions

What is the IUPAC name of hexane-3,3-diamine?
The IUPAC name of hexane-3,3-diamine (CID 18331048) is hexane-3,3-diamine.
What is the SMILES notation for hexane-3,3-diamine?
The canonical SMILES for hexane-3,3-diamine is CCCC(N)(N)CC.
What is the InChIKey of hexane-3,3-diamine?
The InChIKey is JJQHTLAUSSTREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2/c1-3-5-6(7,8)4-2/h3-5,7-8H2,1-2H3.
What are the key properties of hexane-3,3-diamine?
hexane-3,3-diamine has a molecular weight of 116.21 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-3,3-diamine is sourced from PubChem (CID 18331048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).