N-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine

C12H26BrN — CID 80691707

IUPACN-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine
SMILESCCC(CC)N(CCBr)CCC(C)C
InChIInChI=1S/C12H26BrN/c1-5-12(6-2)14(10-8-13)9-7-11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyWAOXSNGFUJYZQD-UHFFFAOYSA-N
MW264.25 g/mol
LogP3.92
Rot. Bonds8

About N-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine

N-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine (PubChem CID 80691707) has the molecular formula C12H26BrN and a molecular weight of 264.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine
PubChem CID80691707
Molecular FormulaC12H26BrN
Molecular Weight264.25 g/mol
Exact Mass263.12
IUPAC NameN-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine
SMILESCCC(CC)N(CCBr)CCC(C)C
InChIInChI=1S/C12H26BrN/c1-5-12(6-2)14(10-8-13)9-7-11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyWAOXSNGFUJYZQD-UHFFFAOYSA-N
XLogP3.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 53.92
H-Bond Donors ≤ 50
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)-N-(3-methylbutyl)pentan-3-amine?
The IUPAC name of N-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine (CID 80691707) is N-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine?
The canonical SMILES for N-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine is CCC(CC)N(CCBr)CCC(C)C.
What is the InChIKey of N-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine?
The InChIKey is WAOXSNGFUJYZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BrN/c1-5-12(6-2)14(10-8-13)9-7-11(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of N-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine?
N-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine has a molecular weight of 264.25 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(3-methylbutyl)pentan-3-amine is sourced from PubChem (CID 80691707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).