1,1-dichlorooctane-1,8-diamine

C8H18Cl2N2 — CID 54561290

IUPAC1,1-dichlorooctane-1,8-diamine
SMILESNCCCCCCCC(N)(Cl)Cl
InChIInChI=1S/C8H18Cl2N2/c9-8(10,12)6-4-2-1-3-5-7-11/h1-7,11-12H2
InChIKeyZQSMGCOVBKGNFF-UHFFFAOYSA-N
MW213.15 g/mol
LogP2.38
Rot. Bonds7

About 1,1-dichlorooctane-1,8-diamine

1,1-dichlorooctane-1,8-diamine (PubChem CID 54561290) has the molecular formula C8H18Cl2N2 and a molecular weight of 213.15 g/mol. Its IUPAC name is 1,1-dichlorooctane-1,8-diamine.

Molecular Properties

Compound Name1,1-dichlorooctane-1,8-diamine
PubChem CID54561290
Molecular FormulaC8H18Cl2N2
Molecular Weight213.15 g/mol
Exact Mass212.08
IUPAC Name1,1-dichlorooctane-1,8-diamine
SMILESNCCCCCCCC(N)(Cl)Cl
InChIInChI=1S/C8H18Cl2N2/c9-8(10,12)6-4-2-1-3-5-7-11/h1-7,11-12H2
InChIKeyZQSMGCOVBKGNFF-UHFFFAOYSA-N
XLogP2.38
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5,5,5-trichloropentan-1-amine
CID 23423634
7-(5-aminopentyl)tridecane-1,7,13-triamine
CID 135263766
octatriacontane-1,38-diamine
CID 54235792
icosane-1,20-diamine;nonadecane-1,19-diamine
CID 155315822
decane-1,10-diamine;nonane-1,9-diamine
CID 18179225
9,9,10-triethyldodecane-1,10-diamine
CID 22292334
11-methyldodecane-1,11-diamine;propane
CID 145179809
2-amino-2-(16-aminohexadecyl)propane-1,3-diol
CID 89415252
18,18-dimethylnonadecan-1-amine
CID 53249240
12,12-dimethyltridecan-1-amine
CID 87103604
2,2-bis(aminomethyl)octane-1,8-diamine
CID 174940761
hexane-1,5,5-triamine
CID 23298659

Frequently Asked Questions

What is the IUPAC name of 1,1-dichlorooctane-1,8-diamine?
The IUPAC name of 1,1-dichlorooctane-1,8-diamine (CID 54561290) is 1,1-dichlorooctane-1,8-diamine.
What is the SMILES notation for 1,1-dichlorooctane-1,8-diamine?
The canonical SMILES for 1,1-dichlorooctane-1,8-diamine is NCCCCCCCC(N)(Cl)Cl.
What is the InChIKey of 1,1-dichlorooctane-1,8-diamine?
The InChIKey is ZQSMGCOVBKGNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18Cl2N2/c9-8(10,12)6-4-2-1-3-5-7-11/h1-7,11-12H2.
What are the key properties of 1,1-dichlorooctane-1,8-diamine?
1,1-dichlorooctane-1,8-diamine has a molecular weight of 213.15 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichlorooctane-1,8-diamine is sourced from PubChem (CID 54561290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).