heptane-1,1-diamine;octane-1,8-diamine

C15H38N4 — CID 87723894

IUPACheptane-1,1-diamine;octane-1,8-diamine
SMILESCCCCCCC(N)N.NCCCCCCCCN
InChIInChI=1S/C8H20N2.C7H18N2/c9-7-5-3-1-2-4-6-8-10;1-2-3-4-5-6-7(8)9/h1-10H2;7H,2-6,8-9H2,1H3
InChIKeyXYYPEXQDKXXRDU-UHFFFAOYSA-N
MW274.50 g/mol
LogP2.44
Rot. Bonds12

About heptane-1,1-diamine;octane-1,8-diamine

heptane-1,1-diamine;octane-1,8-diamine (PubChem CID 87723894) has the molecular formula C15H38N4 and a molecular weight of 274.50 g/mol. Its IUPAC name is heptane-1,1-diamine;octane-1,8-diamine.

Molecular Properties

Compound Nameheptane-1,1-diamine;octane-1,8-diamine
PubChem CID87723894
Molecular FormulaC15H38N4
Molecular Weight274.50 g/mol
Exact Mass274.31
IUPAC Nameheptane-1,1-diamine;octane-1,8-diamine
SMILESCCCCCCC(N)N.NCCCCCCCCN
InChIInChI=1S/C8H20N2.C7H18N2/c9-7-5-3-1-2-4-6-8-10;1-2-3-4-5-6-7(8)9/h1-10H2;7H,2-6,8-9H2,1H3
InChIKeyXYYPEXQDKXXRDU-UHFFFAOYSA-N
XLogP2.44
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.50
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexacosane-1,1-diamine
CID 137375175
hexatriacontane-1,1-diamine
CID 21495844
decan-1-amine;decane-1,1-diamine;formic acid
CID 175555484
octadecane-1,5-diamine
CID 154229011
nonadecane-1,13-diamine
CID 102135569
undecane-1,6-diamine
CID 18419788
tetradecane-1,1-diamine;dihydrochloride
CID 21115936
hexane-1,1-diamine;hydrobromide
CID 141245501
dodecan-1-amine;dodecan-2-amine
CID 88815564
dodecane-1,2-diamine;dodecane-1,12-diamine
CID 88743619
5-hexyldodecan-1-amine
CID 129015386
9,10-dioctylhenicosan-1-amine
CID 123803716

Frequently Asked Questions

What is the IUPAC name of heptane-1,1-diamine;octane-1,8-diamine?
The IUPAC name of heptane-1,1-diamine;octane-1,8-diamine (CID 87723894) is heptane-1,1-diamine;octane-1,8-diamine.
What is the SMILES notation for heptane-1,1-diamine;octane-1,8-diamine?
The canonical SMILES for heptane-1,1-diamine;octane-1,8-diamine is CCCCCCC(N)N.NCCCCCCCCN.
What is the InChIKey of heptane-1,1-diamine;octane-1,8-diamine?
The InChIKey is XYYPEXQDKXXRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2.C7H18N2/c9-7-5-3-1-2-4-6-8-10;1-2-3-4-5-6-7(8)9/h1-10H2;7H,2-6,8-9H2,1H3.
What are the key properties of heptane-1,1-diamine;octane-1,8-diamine?
heptane-1,1-diamine;octane-1,8-diamine has a molecular weight of 274.50 g/mol, XLogP of 2.44, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,1-diamine;octane-1,8-diamine is sourced from PubChem (CID 87723894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).