1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine

C14H34N4 — CID 57162858

IUPAC1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine
SMILESCCCCCCCC(NCCCN)NCCCN
InChIInChI=1S/C14H34N4/c1-2-3-4-5-6-9-14(17-12-7-10-15)18-13-8-11-16/h14,17-18H,2-13,15-16H2,1H3
InChIKeyCCDRUWKTMMVCCG-UHFFFAOYSA-N
MW258.45 g/mol
LogP1.55
Rot. Bonds14

About 1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine

1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine (PubChem CID 57162858) has the molecular formula C14H34N4 and a molecular weight of 258.45 g/mol. Its IUPAC name is 1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine.

Molecular Properties

Compound Name1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine
PubChem CID57162858
Molecular FormulaC14H34N4
Molecular Weight258.45 g/mol
Exact Mass258.28
IUPAC Name1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine
SMILESCCCCCCCC(NCCCN)NCCCN
InChIInChI=1S/C14H34N4/c1-2-3-4-5-6-9-14(17-12-7-10-15)18-13-8-11-16/h14,17-18H,2-13,15-16H2,1H3
InChIKeyCCDRUWKTMMVCCG-UHFFFAOYSA-N
XLogP1.55
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 51.55
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

N'-dodecan-2-ylpentane-1,5-diamine
CID 175187271
1-N,1-N'-bis[3-(ethylamino)propyl]heptane-1,1-diamine;tetrahydrochloride
CID 173339622
1-N,1-N'-diethyldecane-1,1-diamine
CID 141499810
pentadecan-1-amine;hydrobromide
CID 173087623
tetracosan-1-amine;hydrobromide
CID 175600580
3-amino-1-(hexylamino)propan-1-ol
CID 174419599
octadecane-1,5-diamine
CID 154229011
nonadecane-1,13-diamine
CID 102135569
undecane-1,6-diamine
CID 18419788
4-hexylundecan-1-amine
CID 167174040
5-hexyldodecan-1-amine
CID 129015386
4-heptylundecan-1-amine
CID 146490531

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine?
The IUPAC name of 1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine (CID 57162858) is 1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine.
What is the SMILES notation for 1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine?
The canonical SMILES for 1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine is CCCCCCCC(NCCCN)NCCCN.
What is the InChIKey of 1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine?
The InChIKey is CCDRUWKTMMVCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H34N4/c1-2-3-4-5-6-9-14(17-12-7-10-15)18-13-8-11-16/h14,17-18H,2-13,15-16H2,1H3.
What are the key properties of 1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine?
1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine has a molecular weight of 258.45 g/mol, XLogP of 1.55, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine is sourced from PubChem (CID 57162858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).