hexane-1,4-diamine;trihydrate

C6H22N2O3 — CID 173409010

IUPAChexane-1,4-diamine;trihydrate
SMILESCCC(N)CCCN.O.O.O
InChIInChI=1S/C6H16N2.3H2O/c1-2-6(8)4-3-5-7;;;/h6H,2-5,7-8H2,1H3;3*1H2
InChIKeyNZNWUNYDLBLNMR-UHFFFAOYSA-N
MW170.25 g/mol
LogP-2.01
Rot. Bonds4

About hexane-1,4-diamine;trihydrate

hexane-1,4-diamine;trihydrate (PubChem CID 173409010) has the molecular formula C6H22N2O3 and a molecular weight of 170.25 g/mol. Its IUPAC name is hexane-1,4-diamine;trihydrate.

Molecular Properties

Compound Namehexane-1,4-diamine;trihydrate
PubChem CID173409010
Molecular FormulaC6H22N2O3
Molecular Weight170.25 g/mol
Exact Mass170.16
IUPAC Namehexane-1,4-diamine;trihydrate
SMILESCCC(N)CCCN.O.O.O
InChIInChI=1S/C6H16N2.3H2O/c1-2-6(8)4-3-5-7;;;/h6H,2-5,7-8H2,1H3;3*1H2
InChIKeyNZNWUNYDLBLNMR-UHFFFAOYSA-N
XLogP-2.01
TPSA146.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 5-2.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

hexane-1,4-diamine;hydrochloride
CID 118144198
heptane-1,4-diamine
CID 18547393
tridecane-1,4,7,10-tetramine
CID 175128174
heptane-1,4,7-triamine;tetrahydrochloride
CID 172714614
tridecane-1,4,7,10,13-pentamine
CID 86224803
4-ethyloctane-1,6-diamine
CID 89464533
tridecan-3-amine
CID 19435959
octane-1,4,8-triamine
CID 18544198
tritriactan-3-amine;hydrochloride
CID 173389490
tetradecan-3-amine;hydrobromide
CID 173393490
tetradecane-3,11-diamine
CID 170279817
tetradecane-3,6,9,12-tetramine
CID 140993886

Frequently Asked Questions

What is the IUPAC name of hexane-1,4-diamine;trihydrate?
The IUPAC name of hexane-1,4-diamine;trihydrate (CID 173409010) is hexane-1,4-diamine;trihydrate.
What is the SMILES notation for hexane-1,4-diamine;trihydrate?
The canonical SMILES for hexane-1,4-diamine;trihydrate is CCC(N)CCCN.O.O.O.
What is the InChIKey of hexane-1,4-diamine;trihydrate?
The InChIKey is NZNWUNYDLBLNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2.3H2O/c1-2-6(8)4-3-5-7;;;/h6H,2-5,7-8H2,1H3;3*1H2.
What are the key properties of hexane-1,4-diamine;trihydrate?
hexane-1,4-diamine;trihydrate has a molecular weight of 170.25 g/mol, XLogP of -2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,4-diamine;trihydrate is sourced from PubChem (CID 173409010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).