N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine

C14H22BrNO — CID 63517078

IUPACN-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
SMILESCc1cc(Br)ccc1OCCNCCC(C)C
InChIInChI=1S/C14H22BrNO/c1-11(2)6-7-16-8-9-17-14-5-4-13(15)10-12(14)3/h4-5,10-11,16H,6-9H2,1-3H3
InChIKeyDNLQGBYFOBLXSI-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.77
Rot. Bonds7

About N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine

N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine (PubChem CID 63517078) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
PubChem CID63517078
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC NameN-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
SMILESCc1cc(Br)ccc1OCCNCCC(C)C
InChIInChI=1S/C14H22BrNO/c1-11(2)6-7-16-8-9-17-14-5-4-13(15)10-12(14)3/h4-5,10-11,16H,6-9H2,1-3H3
InChIKeyDNLQGBYFOBLXSI-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
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]-4-methylpentan-1-amine
CID 63517402
4-bromo-2-methyl-1-(4-methylpentoxy)benzene
CID 83156668
3-(4-bromo-2-methylphenoxy)-N-propan-2-ylpropan-1-amine
CID 63217089
2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 55162497
N-[2-(2-chloro-4-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 62672412
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
CID 2181552
N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine
CID 55162498
N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923936
N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2297466
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923532
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine
CID 63214231

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine?
The IUPAC name of N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine (CID 63517078) is N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine is Cc1cc(Br)ccc1OCCNCCC(C)C.
What is the InChIKey of N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine?
The InChIKey is DNLQGBYFOBLXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-11(2)6-7-16-8-9-17-14-5-4-13(15)10-12(14)3/h4-5,10-11,16H,6-9H2,1-3H3.
What are the key properties of N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine?
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine has a molecular weight of 300.24 g/mol, XLogP of 3.77, 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-2-methylphenoxy)ethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 63517078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).