4-bromo-N,N-diethyl-2-propan-2-ylaniline

C13H20BrN — CID 67276655

IUPAC4-bromo-N,N-diethyl-2-propan-2-ylaniline
SMILESCCN(CC)c1ccc(Br)cc1C(C)C
InChIInChI=1S/C13H20BrN/c1-5-15(6-2)13-8-7-11(14)9-12(13)10(3)4/h7-10H,5-6H2,1-4H3
InChIKeyNTPBHQPZEIKYNH-UHFFFAOYSA-N
MW270.21 g/mol
LogP4.42
Rot. Bonds4

About 4-bromo-N,N-diethyl-2-propan-2-ylaniline

4-bromo-N,N-diethyl-2-propan-2-ylaniline (PubChem CID 67276655) has the molecular formula C13H20BrN and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-bromo-N,N-diethyl-2-propan-2-ylaniline.

Molecular Properties

Compound Name4-bromo-N,N-diethyl-2-propan-2-ylaniline
PubChem CID67276655
Molecular FormulaC13H20BrN
Molecular Weight270.21 g/mol
Exact Mass269.08
IUPAC Name4-bromo-N,N-diethyl-2-propan-2-ylaniline
SMILESCCN(CC)c1ccc(Br)cc1C(C)C
InChIInChI=1S/C13H20BrN/c1-5-15(6-2)13-8-7-11(14)9-12(13)10(3)4/h7-10H,5-6H2,1-4H3
InChIKeyNTPBHQPZEIKYNH-UHFFFAOYSA-N
XLogP4.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-diethyl-2-propan-2-ylaniline?
The IUPAC name of 4-bromo-N,N-diethyl-2-propan-2-ylaniline (CID 67276655) is 4-bromo-N,N-diethyl-2-propan-2-ylaniline.
What is the SMILES notation for 4-bromo-N,N-diethyl-2-propan-2-ylaniline?
The canonical SMILES for 4-bromo-N,N-diethyl-2-propan-2-ylaniline is CCN(CC)c1ccc(Br)cc1C(C)C.
What is the InChIKey of 4-bromo-N,N-diethyl-2-propan-2-ylaniline?
The InChIKey is NTPBHQPZEIKYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN/c1-5-15(6-2)13-8-7-11(14)9-12(13)10(3)4/h7-10H,5-6H2,1-4H3.
What are the key properties of 4-bromo-N,N-diethyl-2-propan-2-ylaniline?
4-bromo-N,N-diethyl-2-propan-2-ylaniline has a molecular weight of 270.21 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-diethyl-2-propan-2-ylaniline is sourced from PubChem (CID 67276655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).