hexan-1-amine;dihydrate

C6H19NO2 — CID 174459608

IUPAChexan-1-amine;dihydrate
SMILESCCCCCCN.O.O
InChIInChI=1S/C6H15N.2H2O/c1-2-3-4-5-6-7;;/h2-7H2,1H3;2*1H2
InChIKeyJKVJEMGJKYNEDF-UHFFFAOYSA-N
MW137.22 g/mol
LogP-0.12
Rot. Bonds4

About hexan-1-amine;dihydrate

hexan-1-amine;dihydrate (PubChem CID 174459608) has the molecular formula C6H19NO2 and a molecular weight of 137.22 g/mol. Its IUPAC name is hexan-1-amine;dihydrate.

Molecular Properties

Compound Namehexan-1-amine;dihydrate
PubChem CID174459608
Molecular FormulaC6H19NO2
Molecular Weight137.22 g/mol
Exact Mass137.14
IUPAC Namehexan-1-amine;dihydrate
SMILESCCCCCCN.O.O
InChIInChI=1S/C6H15N.2H2O/c1-2-3-4-5-6-7;;/h2-7H2,1H3;2*1H2
InChIKeyJKVJEMGJKYNEDF-UHFFFAOYSA-N
XLogP-0.12
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

nonan-1-amine;dihydrate
CID 174770026
octadecan-1-amine;hydrate
CID 158026408
butane-1,4-diamine;hexan-1-amine
CID 162097736
tridecan-1-amine;undecan-1-amine
CID 23045943
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
dotetracontan-1-amine
CID 14550497
dodecan-1-amine;ethene;hydrate
CID 174440124
hexadecan-1-amine;hydroiodide
CID 173125534
tetracosan-1-amine;hydrobromide
CID 175600580
octadecan-1-amine;titanium
CID 174493472
decane;decane-1,10-diamine;methanediamine
CID 158649191

Frequently Asked Questions

What is the IUPAC name of hexan-1-amine;dihydrate?
The IUPAC name of hexan-1-amine;dihydrate (CID 174459608) is hexan-1-amine;dihydrate.
What is the SMILES notation for hexan-1-amine;dihydrate?
The canonical SMILES for hexan-1-amine;dihydrate is CCCCCCN.O.O.
What is the InChIKey of hexan-1-amine;dihydrate?
The InChIKey is JKVJEMGJKYNEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.2H2O/c1-2-3-4-5-6-7;;/h2-7H2,1H3;2*1H2.
What are the key properties of hexan-1-amine;dihydrate?
hexan-1-amine;dihydrate has a molecular weight of 137.22 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-amine;dihydrate is sourced from PubChem (CID 174459608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).