8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine

C24H48Cl3N — CID 170325577

IUPAC8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine
SMILESClCCCCCCCCN(CCCCCCCCCl)CCCCCCCCCl
InChIInChI=1S/C24H48Cl3N/c25-19-13-7-1-4-10-16-22-28(23-17-11-5-2-8-14-20-26)24-18-12-6-3-9-15-21-27/h1-24H2
InChIKeyNBMSZNUUZNGVHI-UHFFFAOYSA-N
MW457.01 g/mol
LogP9.03
Rot. Bonds24

About 8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine

8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine (PubChem CID 170325577) has the molecular formula C24H48Cl3N and a molecular weight of 457.01 g/mol. Its IUPAC name is 8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine.

Molecular Properties

Compound Name8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine
PubChem CID170325577
Molecular FormulaC24H48Cl3N
Molecular Weight457.01 g/mol
Exact Mass455.29
IUPAC Name8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine
SMILESClCCCCCCCCN(CCCCCCCCCl)CCCCCCCCCl
InChIInChI=1S/C24H48Cl3N/c25-19-13-7-1-4-10-16-22-28(23-17-11-5-2-8-14-20-26)24-18-12-6-3-9-15-21-27/h1-24H2
InChIKeyNBMSZNUUZNGVHI-UHFFFAOYSA-N
XLogP9.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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5-chloro-N,N-diethylpentan-1-amine;hydrochloride
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N'-(5-chloropentyl)-N,N,N'-triethylpropane-1,3-diamine
CID 102996112
2-[5-chloropentyl(cyanomethyl)amino]acetonitrile
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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine?
The IUPAC name of 8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine (CID 170325577) is 8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine.
What is the SMILES notation for 8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine?
The canonical SMILES for 8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine is ClCCCCCCCCN(CCCCCCCCCl)CCCCCCCCCl.
What is the InChIKey of 8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine?
The InChIKey is NBMSZNUUZNGVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48Cl3N/c25-19-13-7-1-4-10-16-22-28(23-17-11-5-2-8-14-20-26)24-18-12-6-3-9-15-21-27/h1-24H2.
What are the key properties of 8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine?
8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine has a molecular weight of 457.01 g/mol, XLogP of 9.03, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine is sourced from PubChem (CID 170325577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).