N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine

C14H21BrClN — CID 103460430

IUPACN-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
SMILESCCC(C)(C)CNC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H21BrClN/c1-5-14(3,4)9-17-10(2)12-7-6-11(15)8-13(12)16/h6-8,10,17H,5,9H2,1-4H3
InChIKeyMJDMRUJGZCTTEB-UHFFFAOYSA-N
MW318.69 g/mol
LogP5.19
Rot. Bonds5

About N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine

N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine (PubChem CID 103460430) has the molecular formula C14H21BrClN and a molecular weight of 318.69 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
PubChem CID103460430
Molecular FormulaC14H21BrClN
Molecular Weight318.69 g/mol
Exact Mass317.05
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
SMILESCCC(C)(C)CNC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H21BrClN/c1-5-14(3,4)9-17-10(2)12-7-6-11(15)8-13(12)16/h6-8,10,17H,5,9H2,1-4H3
InChIKeyMJDMRUJGZCTTEB-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.69
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460624
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-ethoxypropan-1-amine
CID 113477078
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 82774647
1-(4-bromo-2-chlorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 82773811
N-[2-(4-bromo-2-chlorophenyl)propyl]-2-methylpropan-2-amine
CID 82780847
1-(4-bromo-2-chlorophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82774226
3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile
CID 82773340
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylpentan-3-amine
CID 82774823
2-[[1-(4-bromo-2-chlorophenyl)ethylamino]methyl]phenol
CID 114331621
N-[1-(4-bromo-2-chlorophenyl)ethyl]-7-methyloctan-1-amine
CID 82773597
1-(4-bromo-2-chlorophenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82773613
N-[2-[1-(4-bromo-2-chlorophenyl)ethylamino]ethyl]methanesulfonamide
CID 82773914

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine (CID 103460430) is N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine is CCC(C)(C)CNC(C)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine?
The InChIKey is MJDMRUJGZCTTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClN/c1-5-14(3,4)9-17-10(2)12-7-6-11(15)8-13(12)16/h6-8,10,17H,5,9H2,1-4H3.
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine?
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine has a molecular weight of 318.69 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 103460430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).