N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline

C18H22BrNO — CID 63490147

IUPACN-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
SMILESCC(C)(C)c1ccc(NCCOc2cccc(Br)c2)cc1
InChIInChI=1S/C18H22BrNO/c1-18(2,3)14-7-9-16(10-8-14)20-11-12-21-17-6-4-5-15(19)13-17/h4-10,13,20H,11-12H2,1-3H3
InChIKeyJJKVBMBAVVAZIQ-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.24
Rot. Bonds5

About N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline

N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline (PubChem CID 63490147) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
PubChem CID63490147
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
SMILESCC(C)(C)c1ccc(NCCOc2cccc(Br)c2)cc1
InChIInChI=1S/C18H22BrNO/c1-18(2,3)14-7-9-16(10-8-14)20-11-12-21-17-6-4-5-15(19)13-17/h4-10,13,20H,11-12H2,1-3H3
InChIKeyJJKVBMBAVVAZIQ-UHFFFAOYSA-N
XLogP5.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.24
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-(3-bromophenoxy)ethyl]-4-propylaniline
CID 63489752
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline
CID 63488959
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline
CID 54803038
4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
CID 54799238
4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline
CID 63984837
3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine
CID 79101261
N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 107644523
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208
2-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol
CID 64549139

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline (CID 63490147) is N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline is CC(C)(C)c1ccc(NCCOc2cccc(Br)c2)cc1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline?
The InChIKey is JJKVBMBAVVAZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-18(2,3)14-7-9-16(10-8-14)20-11-12-21-17-6-4-5-15(19)13-17/h4-10,13,20H,11-12H2,1-3H3.
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline?
N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline has a molecular weight of 348.28 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline is sourced from PubChem (CID 63490147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).