N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine

C14H22BrNO — CID 83140018

IUPACN-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine
SMILESCCCC(C)NCCOc1ccc(Br)c(C)c1
InChIInChI=1S/C14H22BrNO/c1-4-5-12(3)16-8-9-17-13-6-7-14(15)11(2)10-13/h6-7,10,12,16H,4-5,8-9H2,1-3H3
InChIKeyPGLGJUKZKSYZSF-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.91
Rot. Bonds7

About N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine

N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine (PubChem CID 83140018) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine
PubChem CID83140018
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC NameN-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine
SMILESCCCC(C)NCCOc1ccc(Br)c(C)c1
InChIInChI=1S/C14H22BrNO/c1-4-5-12(3)16-8-9-17-13-6-7-14(15)11(2)10-13/h6-7,10,12,16H,4-5,8-9H2,1-3H3
InChIKeyPGLGJUKZKSYZSF-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.91
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-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 83140093
N-[2-(4-bromo-3-methylphenoxy)ethyl]-1-cyclopropylethanamine
CID 83140423
N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine
CID 62598050
N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]pentan-2-amine
CID 102747632
N-[2-(4-bromophenoxy)ethyl]heptan-2-amine
CID 60687991
(2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 2182357
N-[2-(4-bromo-3-methylphenoxy)ethyl]acetamide
CID 163375220
N-[2-(4-methylphenoxy)ethyl]heptan-2-amine
CID 60688116
3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide
CID 83133367
1-bromo-4-(2-ethoxyethoxy)-2-methylbenzene
CID 83134041
N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine
CID 62583058
N-[2-(6-bromonaphthalen-2-yl)oxyethyl]butan-2-amine
CID 55195327

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine?
The IUPAC name of N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine (CID 83140018) is N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine.
What is the SMILES notation for N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine?
The canonical SMILES for N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine is CCCC(C)NCCOc1ccc(Br)c(C)c1.
What is the InChIKey of N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine?
The InChIKey is PGLGJUKZKSYZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-4-5-12(3)16-8-9-17-13-6-7-14(15)11(2)10-13/h6-7,10,12,16H,4-5,8-9H2,1-3H3.
What are the key properties of N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine?
N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine has a molecular weight of 300.24 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine is sourced from PubChem (CID 83140018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).