N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine

C10H22BrN — CID 91622619

IUPACN-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)NCCBr
InChIInChI=1S/C10H22BrN/c1-9(2,3)8-10(4,5)12-7-6-11/h12H,6-8H2,1-5H3
InChIKeyLDJJNWXLBQWNEY-UHFFFAOYSA-N
MW236.20 g/mol
LogP3.19
Rot. Bonds4

About N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine

N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine (PubChem CID 91622619) has the molecular formula C10H22BrN and a molecular weight of 236.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine
PubChem CID91622619
Molecular FormulaC10H22BrN
Molecular Weight236.20 g/mol
Exact Mass235.09
IUPAC NameN-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)NCCBr
InChIInChI=1S/C10H22BrN/c1-9(2,3)8-10(4,5)12-7-6-11/h12H,6-8H2,1-5H3
InChIKeyLDJJNWXLBQWNEY-UHFFFAOYSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 53.19
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 N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine (CID 91622619) is N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine is CC(C)(C)CC(C)(C)NCCBr.
What is the InChIKey of N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine?
The InChIKey is LDJJNWXLBQWNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BrN/c1-9(2,3)8-10(4,5)12-7-6-11/h12H,6-8H2,1-5H3.
What are the key properties of N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine?
N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine has a molecular weight of 236.20 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 91622619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).