N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline

C15H15BrClNO — CID 65024389

IUPACN-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline
SMILESClCc1ccccc1NCCOc1cccc(Br)c1
InChIInChI=1S/C15H15BrClNO/c16-13-5-3-6-14(10-13)19-9-8-18-15-7-2-1-4-12(15)11-17/h1-7,10,18H,8-9,11H2
InChIKeyXLRNUCHOGAHETF-UHFFFAOYSA-N
MW340.65 g/mol
LogP4.68
Rot. Bonds6

About N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline

N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline (PubChem CID 65024389) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline
PubChem CID65024389
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline
SMILESClCc1ccccc1NCCOc1cccc(Br)c1
InChIInChI=1S/C15H15BrClNO/c16-13-5-3-6-14(10-13)19-9-8-18-15-7-2-1-4-12(15)11-17/h1-7,10,18H,8-9,11H2
InChIKeyXLRNUCHOGAHETF-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.65
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 107644523
2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 60731326
N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline
CID 133298261
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
1-bromo-3-[2-[3-(chloromethyl)phenoxy]ethoxy]benzene
CID 55224568
N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline
CID 79769430
4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 107798049
2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile
CID 47331206
N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
CID 63490147
N-[2-(3-bromophenoxy)ethyl]-4-propylaniline
CID 63489752
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline
CID 61063112

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline (CID 65024389) is N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline is ClCc1ccccc1NCCOc1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline?
The InChIKey is XLRNUCHOGAHETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c16-13-5-3-6-14(10-13)19-9-8-18-15-7-2-1-4-12(15)11-17/h1-7,10,18H,8-9,11H2.
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline?
N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline has a molecular weight of 340.65 g/mol, XLogP of 4.68, 6 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]-2-(chloromethyl)aniline is sourced from PubChem (CID 65024389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).