2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride

C13H15BrClN — CID 118733539

IUPAC2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride
SMILESC#CCN(C)CC(=C)c1ccc(Br)cc1.Cl
InChIInChI=1S/C13H14BrN.ClH/c1-4-9-15(3)10-11(2)12-5-7-13(14)8-6-12;/h1,5-8H,2,9-10H2,3H3;1H
InChIKeyPYKQNVNZZTYKHZ-UHFFFAOYSA-N
MW300.63 g/mol
LogP3.45
Rot. Bonds4

About 2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride

2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride (PubChem CID 118733539) has the molecular formula C13H15BrClN and a molecular weight of 300.63 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride
PubChem CID118733539
Molecular FormulaC13H15BrClN
Molecular Weight300.63 g/mol
Exact Mass299.01
IUPAC Name2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride
SMILESC#CCN(C)CC(=C)c1ccc(Br)cc1.Cl
InChIInChI=1S/C13H14BrN.ClH/c1-4-9-15(3)10-11(2)12-5-7-13(14)8-6-12;/h1,5-8H,2,9-10H2,3H3;1H
InChIKeyPYKQNVNZZTYKHZ-UHFFFAOYSA-N
XLogP3.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.63
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride?
The IUPAC name of 2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride (CID 118733539) is 2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride.
What is the SMILES notation for 2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride?
The canonical SMILES for 2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride is C#CCN(C)CC(=C)c1ccc(Br)cc1.Cl.
What is the InChIKey of 2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride?
The InChIKey is PYKQNVNZZTYKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN.ClH/c1-4-9-15(3)10-11(2)12-5-7-13(14)8-6-12;/h1,5-8H,2,9-10H2,3H3;1H.
What are the key properties of 2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride?
2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride has a molecular weight of 300.63 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 118733539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).