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

C12H18BrNO — CID 29015180

IUPACN-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1ccc(C)cc1Br
InChIInChI=1S/C12H18BrNO/c1-3-6-14-7-8-15-12-5-4-10(2)9-11(12)13/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyYDRBWADVSWZBEB-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.14
Rot. Bonds6

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

N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine (PubChem CID 29015180) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine
PubChem CID29015180
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC NameN-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1ccc(C)cc1Br
InChIInChI=1S/C12H18BrNO/c1-3-6-14-7-8-15-12-5-4-10(2)9-11(12)13/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyYDRBWADVSWZBEB-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.14
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

2-(2-bromo-4-methylphenoxy)-N-ethylethanamine
CID 27186818
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2296576
4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid
CID 2923122
N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine
CID 55092828
2-bromo-4-methyl-1-(2-propoxyethoxy)benzene
CID 106452978
N-[2-(2-bromo-4-methylphenoxy)ethyl]acetamide
CID 3822965
2-(2-bromo-4-methylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
CID 62598888
N-[3-(2-bromo-4-methylphenoxy)propyl]aniline
CID 63516517
3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine
CID 29016016
4-(2-bromo-4-fluorophenoxy)-N-propylbutan-1-amine
CID 62450934
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine (CID 29015180) is N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine is CCCNCCOc1ccc(C)cc1Br.
What is the InChIKey of N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine?
The InChIKey is YDRBWADVSWZBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-6-14-7-8-15-12-5-4-10(2)9-11(12)13/h4-5,9,14H,3,6-8H2,1-2H3.
What are the key properties of N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine?
N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 29015180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).