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

C14H22BrNO — CID 113236178

IUPACN-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine
SMILESCC(NCCOc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C14H22BrNO/c1-11(14(2,3)4)16-9-10-17-13-7-5-12(15)6-8-13/h5-8,11,16H,9-10H2,1-4H3
InChIKeyBXWRZTCXXHZUHM-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.85
Rot. Bonds5

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

N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine (PubChem CID 113236178) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine
PubChem CID113236178
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine
SMILESCC(NCCOc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C14H22BrNO/c1-11(14(2,3)4)16-9-10-17-13-7-5-12(15)6-8-13/h5-8,11,16H,9-10H2,1-4H3
InChIKeyBXWRZTCXXHZUHM-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-bromophenoxy)ethyl]-1-methoxypropan-2-amine
CID 60688516
N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine
CID 113348392
1-(4-bromophenoxy)-3-(3,3-dimethylbutan-2-ylamino)propan-2-ol
CID 115627467
N-[2-(4-bromophenoxy)ethyl]-3-methylpentan-3-amine
CID 106328670
N-[2-(4-bromophenoxy)ethyl]heptan-2-amine
CID 60687991
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62572745
N-[3-(4-bromophenoxy)propyl]-2-methylpropan-1-amine
CID 62455102
(1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine
CID 81408946
6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine
CID 63399776
N-[2-(4-bromophenoxy)ethyl]-1-(2-methylphenyl)ethanamine
CID 63490336
(1R)-N-[2-(4-bromophenoxy)ethyl]-1-(2-methoxyphenyl)ethanamine
CID 81390396
(1R)-N-[2-(4-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81379643

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine (CID 113236178) is N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine is CC(NCCOc1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine?
The InChIKey is BXWRZTCXXHZUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-11(14(2,3)4)16-9-10-17-13-7-5-12(15)6-8-13/h5-8,11,16H,9-10H2,1-4H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine?
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine has a molecular weight of 300.24 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 113236178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).