N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine

C14H21BrClN — CID 83230110

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
SMILESCC(CNCc1ccc(Cl)c(Br)c1)C(C)(C)C
InChIInChI=1S/C14H21BrClN/c1-10(14(2,3)4)8-17-9-11-5-6-13(16)12(15)7-11/h5-7,10,17H,8-9H2,1-4H3
InChIKeyVSNDTGMKGVCTTK-UHFFFAOYSA-N
MW318.69 g/mol
LogP4.87
Rot. Bonds4

About N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine

N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine (PubChem CID 83230110) has the molecular formula C14H21BrClN and a molecular weight of 318.69 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
PubChem CID83230110
Molecular FormulaC14H21BrClN
Molecular Weight318.69 g/mol
Exact Mass317.05
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
SMILESCC(CNCc1ccc(Cl)c(Br)c1)C(C)(C)C
InChIInChI=1S/C14H21BrClN/c1-10(14(2,3)4)8-17-9-11-5-6-13(16)12(15)7-11/h5-7,10,17H,8-9H2,1-4H3
InChIKeyVSNDTGMKGVCTTK-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.69
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248915
N-[(3-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83142139
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83141876
1-N-[(3-bromo-4-chlorophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 83236305
3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 83230108
3-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 83231093
N'-[(3-bromo-4-chlorophenyl)methyl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 83232282
1-(3-bromo-4-chlorophenyl)-N-methylmethanamine
CID 75355471
N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine
CID 115908797
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate
CID 107250724
(1S)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 83230594
N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115904861

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine (CID 83230110) is N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine is CC(CNCc1ccc(Cl)c(Br)c1)C(C)(C)C.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine?
The InChIKey is VSNDTGMKGVCTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClN/c1-10(14(2,3)4)8-17-9-11-5-6-13(16)12(15)7-11/h5-7,10,17H,8-9H2,1-4H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine?
N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine has a molecular weight of 318.69 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 83230110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).