N-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine

C11H22BrN — CID 107901137

IUPACN-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine
SMILESCC(C)=CCN(CCCBr)C(C)C
InChIInChI=1S/C11H22BrN/c1-10(2)6-9-13(11(3)4)8-5-7-12/h6,11H,5,7-9H2,1-4H3
InChIKeyRAVWPLNGJIANHC-UHFFFAOYSA-N
MW248.21 g/mol
LogP3.45
Rot. Bonds6

About N-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine

N-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine (PubChem CID 107901137) has the molecular formula C11H22BrN and a molecular weight of 248.21 g/mol. Its IUPAC name is N-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine.

Molecular Properties

Compound NameN-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine
PubChem CID107901137
Molecular FormulaC11H22BrN
Molecular Weight248.21 g/mol
Exact Mass247.09
IUPAC NameN-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine
SMILESCC(C)=CCN(CCCBr)C(C)C
InChIInChI=1S/C11H22BrN/c1-10(2)6-9-13(11(3)4)8-5-7-12/h6,11H,5,7-9H2,1-4H3
InChIKeyRAVWPLNGJIANHC-UHFFFAOYSA-N
XLogP3.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine?
The IUPAC name of N-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine (CID 107901137) is N-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine.
What is the SMILES notation for N-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine?
The canonical SMILES for N-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine is CC(C)=CCN(CCCBr)C(C)C.
What is the InChIKey of N-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine?
The InChIKey is RAVWPLNGJIANHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrN/c1-10(2)6-9-13(11(3)4)8-5-7-12/h6,11H,5,7-9H2,1-4H3.
What are the key properties of N-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine?
N-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine has a molecular weight of 248.21 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-3-methyl-N-propan-2-ylbut-2-en-1-amine is sourced from PubChem (CID 107901137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).