1,6-dichloro-3-(2-chloroethyl)hexan-3-amine

C8H16Cl3N — CID 87494184

IUPAC1,6-dichloro-3-(2-chloroethyl)hexan-3-amine
SMILESNC(CCCl)(CCCl)CCCCl
InChIInChI=1S/C8H16Cl3N/c9-5-1-2-8(12,3-6-10)4-7-11/h1-7,12H2
InChIKeyVKTWKPXVZLOZLY-UHFFFAOYSA-N
MW232.58 g/mol
LogP2.96
Rot. Bonds7

About 1,6-dichloro-3-(2-chloroethyl)hexan-3-amine

1,6-dichloro-3-(2-chloroethyl)hexan-3-amine (PubChem CID 87494184) has the molecular formula C8H16Cl3N and a molecular weight of 232.58 g/mol. Its IUPAC name is 1,6-dichloro-3-(2-chloroethyl)hexan-3-amine.

Molecular Properties

Compound Name1,6-dichloro-3-(2-chloroethyl)hexan-3-amine
PubChem CID87494184
Molecular FormulaC8H16Cl3N
Molecular Weight232.58 g/mol
Exact Mass231.03
IUPAC Name1,6-dichloro-3-(2-chloroethyl)hexan-3-amine
SMILESNC(CCCl)(CCCl)CCCCl
InChIInChI=1S/C8H16Cl3N/c9-5-1-2-8(12,3-6-10)4-7-11/h1-7,12H2
InChIKeyVKTWKPXVZLOZLY-UHFFFAOYSA-N
XLogP2.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide
CID 173305332
1,5-dichloro-3-ethylpentan-3-amine;hydrochloride
CID 175971568
1,5-dichloro-3-(methoxymethyl)pentan-3-amine
CID 87883260
1-chloro-4,4-dimethylpentane
CID 524245
1-amino-3-chloropropane-1,1-diol;hydrochloride
CID 175581235
7-(5-aminopentyl)tridecane-1,7,13-triamine
CID 135263766
1,4-dichlorobutane-1,1-diol
CID 102601961
1,1-dibromo-4-chlorobutan-1-ol
CID 54470219
4-amino-4-(3-hydroxypropyl)octane-1,8-diol
CID 87211822
11-decylhenicosan-11-amine
CID 19847882
CID 140686763
CID 140686763
4-bromo-1-chloro-4-methylpentane
CID 11344661

Frequently Asked Questions

What is the IUPAC name of 1,6-dichloro-3-(2-chloroethyl)hexan-3-amine?
The IUPAC name of 1,6-dichloro-3-(2-chloroethyl)hexan-3-amine (CID 87494184) is 1,6-dichloro-3-(2-chloroethyl)hexan-3-amine.
What is the SMILES notation for 1,6-dichloro-3-(2-chloroethyl)hexan-3-amine?
The canonical SMILES for 1,6-dichloro-3-(2-chloroethyl)hexan-3-amine is NC(CCCl)(CCCl)CCCCl.
What is the InChIKey of 1,6-dichloro-3-(2-chloroethyl)hexan-3-amine?
The InChIKey is VKTWKPXVZLOZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl3N/c9-5-1-2-8(12,3-6-10)4-7-11/h1-7,12H2.
What are the key properties of 1,6-dichloro-3-(2-chloroethyl)hexan-3-amine?
1,6-dichloro-3-(2-chloroethyl)hexan-3-amine has a molecular weight of 232.58 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dichloro-3-(2-chloroethyl)hexan-3-amine is sourced from PubChem (CID 87494184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).