N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine

C15H24BrNO — CID 63517402

IUPACN-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
SMILESCc1cc(Br)ccc1OCCNCCCC(C)C
InChIInChI=1S/C15H24BrNO/c1-12(2)5-4-8-17-9-10-18-15-7-6-14(16)11-13(15)3/h6-7,11-12,17H,4-5,8-10H2,1-3H3
InChIKeyKGCLPVGSLGBTMI-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.16
Rot. Bonds8

About N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine

N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine (PubChem CID 63517402) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
PubChem CID63517402
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC NameN-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
SMILESCc1cc(Br)ccc1OCCNCCCC(C)C
InChIInChI=1S/C15H24BrNO/c1-12(2)5-4-8-17-9-10-18-15-7-6-14(16)11-13(15)3/h6-7,11-12,17H,4-5,8-10H2,1-3H3
InChIKeyKGCLPVGSLGBTMI-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.16
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-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 63517078
4-bromo-2-methyl-1-(4-methylpentoxy)benzene
CID 83156668
3-(4-bromo-2-methylphenoxy)-N-propan-2-ylpropan-1-amine
CID 63217089
N-[2-(4-bromophenoxy)ethyl]-4-methylpentan-1-amine
CID 55195428
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923532
N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923936
5-(4-bromo-2-methylphenoxy)-N-ethylpentan-1-amine
CID 55161142
N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2297466
2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 55162497
4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine
CID 2298377
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
CID 2181552
N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine
CID 55162498

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine?
The IUPAC name of N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine (CID 63517402) is N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine is Cc1cc(Br)ccc1OCCNCCCC(C)C.
What is the InChIKey of N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine?
The InChIKey is KGCLPVGSLGBTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-12(2)5-4-8-17-9-10-18-15-7-6-14(16)11-13(15)3/h6-7,11-12,17H,4-5,8-10H2,1-3H3.
What are the key properties of N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine?
N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine has a molecular weight of 314.27 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine is sourced from PubChem (CID 63517402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).