N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine

C14H22BrNO — CID 55133993

IUPACN-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
SMILESCCCCCOc1c(Br)cccc1CNCC
InChIInChI=1S/C14H22BrNO/c1-3-5-6-10-17-14-12(11-16-4-2)8-7-9-13(14)15/h7-9,16H,3-6,10-11H2,1-2H3
InChIKeyLHZZPMDHKUNCFQ-UHFFFAOYSA-N
MW300.24 g/mol
LogP4.13
Rot. Bonds8

About N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine

N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine (PubChem CID 55133993) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
PubChem CID55133993
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC NameN-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
SMILESCCCCCOc1c(Br)cccc1CNCC
InChIInChI=1S/C14H22BrNO/c1-3-5-6-10-17-14-12(11-16-4-2)8-7-9-13(14)15/h7-9,16H,3-6,10-11H2,1-2H3
InChIKeyLHZZPMDHKUNCFQ-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 54.13
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-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487238
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 61390059
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006126
methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate
CID 63949097
N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494105
1,3-dibromo-2-hexoxybenzene
CID 101293505
(3-bromo-2-decoxyphenyl)methanamine
CID 63500475
N-[[3-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
CID 61390095
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]ethanamine
CID 62699145
methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
CID 61390551
2-(3-bromo-2-decoxyphenyl)ethanamine
CID 63421842
2-(3-bromo-2-nonoxyphenyl)ethanamine
CID 63421758

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine (CID 55133993) is N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine is CCCCCOc1c(Br)cccc1CNCC.
What is the InChIKey of N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine?
The InChIKey is LHZZPMDHKUNCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-3-5-6-10-17-14-12(11-16-4-2)8-7-9-13(14)15/h7-9,16H,3-6,10-11H2,1-2H3.
What are the key properties of N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine?
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine has a molecular weight of 300.24 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 55133993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).