8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine

C16H32Cl3N — CID 89245991

IUPAC8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine
SMILESCC(C)C(N)CC(C(C)Cl)C(C)CC(Cl)C(C)CCCl
InChIInChI=1S/C16H32Cl3N/c1-10(2)16(20)9-14(13(5)18)12(4)8-15(19)11(3)6-7-17/h10-16H,6-9,20H2,1-5H3
InChIKeyCRTYRUYKNNDSLL-UHFFFAOYSA-N
MW344.80 g/mol
LogP5.50
Rot. Bonds10

About 8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine

8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine (PubChem CID 89245991) has the molecular formula C16H32Cl3N and a molecular weight of 344.80 g/mol. Its IUPAC name is 8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine.

Molecular Properties

Compound Name8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine
PubChem CID89245991
Molecular FormulaC16H32Cl3N
Molecular Weight344.80 g/mol
Exact Mass343.16
IUPAC Name8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine
SMILESCC(C)C(N)CC(C(C)Cl)C(C)CC(Cl)C(C)CCCl
InChIInChI=1S/C16H32Cl3N/c1-10(2)16(20)9-14(13(5)18)12(4)8-15(19)11(3)6-7-17/h10-16H,6-9,20H2,1-5H3
InChIKeyCRTYRUYKNNDSLL-UHFFFAOYSA-N
XLogP5.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.80
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine?
The IUPAC name of 8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine (CID 89245991) is 8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine.
What is the SMILES notation for 8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine?
The canonical SMILES for 8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine is CC(C)C(N)CC(C(C)Cl)C(C)CC(Cl)C(C)CCCl.
What is the InChIKey of 8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine?
The InChIKey is CRTYRUYKNNDSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32Cl3N/c1-10(2)16(20)9-14(13(5)18)12(4)8-15(19)11(3)6-7-17/h10-16H,6-9,20H2,1-5H3.
What are the key properties of 8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine?
8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine has a molecular weight of 344.80 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-dichloro-5-(1-chloroethyl)-2,6,9-trimethylundecan-3-amine is sourced from PubChem (CID 89245991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).