2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine

C18H30BrNO — CID 83141502

IUPAC2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)NCC(CCOc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C18H30BrNO/c1-17(2,3)14(13-20-18(4,5)6)11-12-21-16-9-7-15(19)8-10-16/h7-10,14,20H,11-13H2,1-6H3
InChIKeyPONVTGINFPAYRO-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.27
Rot. Bonds6

About 2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine

2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine (PubChem CID 83141502) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine
PubChem CID83141502
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC Name2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)NCC(CCOc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C18H30BrNO/c1-17(2,3)14(13-20-18(4,5)6)11-12-21-16-9-7-15(19)8-10-16/h7-10,14,20H,11-13H2,1-6H3
InChIKeyPONVTGINFPAYRO-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine
CID 113236178
2-[2-(4-bromophenoxy)ethyl]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 63522937
4-(4-bromophenoxy)-N-tert-butyl-2,2-diethylbutan-1-amine
CID 63507256
4-(4-bromophenoxy)butan-2-ol
CID 112686550
1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene
CID 66043443
N-[2-(4-bromophenoxy)ethyl]-3-methylpentan-3-amine
CID 106328670
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
N-[[1-[2-(4-bromophenoxy)ethyl]cyclopentyl]methyl]-2-methylpropan-2-amine
CID 63507679
N-[3,3-dimethyl-2-(2-phenoxyethyl)butyl]cyclopropanamine
CID 83139427
6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine
CID 63399776
N-tert-butyl-3,3-dimethyl-2-[2-(2-methylpropoxy)ethyl]butan-1-amine
CID 106457239
2-(4-bromophenyl)-N-tert-butyl-4-ethoxybutan-1-amine
CID 79438359

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine (CID 83141502) is 2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine is CC(C)(C)NCC(CCOc1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine?
The InChIKey is PONVTGINFPAYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-17(2,3)14(13-20-18(4,5)6)11-12-21-16-9-7-15(19)8-10-16/h7-10,14,20H,11-13H2,1-6H3.
What are the key properties of 2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine?
2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 83141502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).