4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine

C13H26Cl2N+ — CID 91083840

IUPAC4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine
SMILESCC(C)(C)[C+](CC(C)(C)N(Cl)Cl)C(C)(C)C
InChIInChI=1S/C13H26Cl2N/c1-11(2,3)10(12(4,5)6)9-13(7,8)16(14)15/h9H2,1-8H3/q+1
InChIKeyCTZQVSBZQGPVIL-UHFFFAOYSA-N
MW267.26 g/mol
LogP5.43
Rot. Bonds3

About 4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine

4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine (PubChem CID 91083840) has the molecular formula C13H26Cl2N+ and a molecular weight of 267.26 g/mol. Its IUPAC name is 4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine.

Molecular Properties

Compound Name4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine
PubChem CID91083840
Molecular FormulaC13H26Cl2N+
Molecular Weight267.26 g/mol
Exact Mass266.14
IUPAC Name4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine
SMILESCC(C)(C)[C+](CC(C)(C)N(Cl)Cl)C(C)(C)C
InChIInChI=1S/C13H26Cl2N/c1-11(2,3)10(12(4,5)6)9-13(7,8)16(14)15/h9H2,1-8H3/q+1
InChIKeyCTZQVSBZQGPVIL-UHFFFAOYSA-N
XLogP5.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.26
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine?
The IUPAC name of 4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine (CID 91083840) is 4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine.
What is the SMILES notation for 4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine?
The canonical SMILES for 4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine is CC(C)(C)[C+](CC(C)(C)N(Cl)Cl)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine?
The InChIKey is CTZQVSBZQGPVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26Cl2N/c1-11(2,3)10(12(4,5)6)9-13(7,8)16(14)15/h9H2,1-8H3/q+1.
What are the key properties of 4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine?
4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine has a molecular weight of 267.26 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N,N-dichloro-2,5,5-trimethylhexan-2-amine is sourced from PubChem (CID 91083840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).