2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine

C14H22BrN — CID 105424666

IUPAC2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine
SMILESCNCC(C)c1ccc(CC(C)C)c(Br)c1
InChIInChI=1S/C14H22BrN/c1-10(2)7-13-6-5-12(8-14(13)15)11(3)9-16-4/h5-6,8,10-11,16H,7,9H2,1-4H3
InChIKeyPZNXIZKJXNDDRH-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.97
Rot. Bonds5

About 2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine

2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine (PubChem CID 105424666) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine
PubChem CID105424666
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine
SMILESCNCC(C)c1ccc(CC(C)C)c(Br)c1
InChIInChI=1S/C14H22BrN/c1-10(2)7-13-6-5-12(8-14(13)15)11(3)9-16-4/h5-6,8,10-11,16H,7,9H2,1-4H3
InChIKeyPZNXIZKJXNDDRH-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine?
The IUPAC name of 2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine (CID 105424666) is 2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine is CNCC(C)c1ccc(CC(C)C)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine?
The InChIKey is PZNXIZKJXNDDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN/c1-10(2)7-13-6-5-12(8-14(13)15)11(3)9-16-4/h5-6,8,10-11,16H,7,9H2,1-4H3.
What are the key properties of 2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine?
2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine has a molecular weight of 284.24 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 105424666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).