3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine

C9H18BrN — CID 80680289

IUPAC3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine
SMILESC=CCN(CCCBr)C(C)C
InChIInChI=1S/C9H18BrN/c1-4-7-11(9(2)3)8-5-6-10/h4,9H,1,5-8H2,2-3H3
InChIKeyNTIRLBVWEJABCY-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.67
Rot. Bonds6

About 3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine

3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine (PubChem CID 80680289) has the molecular formula C9H18BrN and a molecular weight of 220.15 g/mol. Its IUPAC name is 3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine
PubChem CID80680289
Molecular FormulaC9H18BrN
Molecular Weight220.15 g/mol
Exact Mass219.06
IUPAC Name3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine
SMILESC=CCN(CCCBr)C(C)C
InChIInChI=1S/C9H18BrN/c1-4-7-11(9(2)3)8-5-6-10/h4,9H,1,5-8H2,2-3H3
InChIKeyNTIRLBVWEJABCY-UHFFFAOYSA-N
XLogP2.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.67
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 3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine?
The IUPAC name of 3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine (CID 80680289) is 3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine?
The canonical SMILES for 3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine is C=CCN(CCCBr)C(C)C.
What is the InChIKey of 3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine?
The InChIKey is NTIRLBVWEJABCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrN/c1-4-7-11(9(2)3)8-5-6-10/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine?
3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine has a molecular weight of 220.15 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 80680289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).