N-(1-bromoethyl)-N-propan-2-ylbutan-2-amine

C9H20BrN — CID 138551328

IUPACN-(1-bromoethyl)-N-propan-2-ylbutan-2-amine
SMILESCCC(C)N(C(C)C)C(C)Br
InChIInChI=1S/C9H20BrN/c1-6-8(4)11(7(2)3)9(5)10/h7-9H,6H2,1-5H3
InChIKeyRJOQJWHAVFTZIZ-UHFFFAOYSA-N
MW222.17 g/mol
LogP3.24
Rot. Bonds4

About N-(1-bromoethyl)-N-propan-2-ylbutan-2-amine

N-(1-bromoethyl)-N-propan-2-ylbutan-2-amine (PubChem CID 138551328) has the molecular formula C9H20BrN and a molecular weight of 222.17 g/mol. Its IUPAC name is N-(1-bromoethyl)-N-propan-2-ylbutan-2-amine.

Molecular Properties

Compound NameN-(1-bromoethyl)-N-propan-2-ylbutan-2-amine
PubChem CID138551328
Molecular FormulaC9H20BrN
Molecular Weight222.17 g/mol
Exact Mass221.08
IUPAC NameN-(1-bromoethyl)-N-propan-2-ylbutan-2-amine
SMILESCCC(C)N(C(C)C)C(C)Br
InChIInChI=1S/C9H20BrN/c1-6-8(4)11(7(2)3)9(5)10/h7-9H,6H2,1-5H3
InChIKeyRJOQJWHAVFTZIZ-UHFFFAOYSA-N
XLogP3.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-bromoethyl)-N-propan-2-ylbutan-2-amine?
The IUPAC name of N-(1-bromoethyl)-N-propan-2-ylbutan-2-amine (CID 138551328) is N-(1-bromoethyl)-N-propan-2-ylbutan-2-amine.
What is the SMILES notation for N-(1-bromoethyl)-N-propan-2-ylbutan-2-amine?
The canonical SMILES for N-(1-bromoethyl)-N-propan-2-ylbutan-2-amine is CCC(C)N(C(C)C)C(C)Br.
What is the InChIKey of N-(1-bromoethyl)-N-propan-2-ylbutan-2-amine?
The InChIKey is RJOQJWHAVFTZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrN/c1-6-8(4)11(7(2)3)9(5)10/h7-9H,6H2,1-5H3.
What are the key properties of N-(1-bromoethyl)-N-propan-2-ylbutan-2-amine?
N-(1-bromoethyl)-N-propan-2-ylbutan-2-amine has a molecular weight of 222.17 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromoethyl)-N-propan-2-ylbutan-2-amine is sourced from PubChem (CID 138551328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).