N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine

C14H18BrNO2 — CID 55028387

IUPACN-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine
SMILESC#CCCOc1c(Br)cc(CNCC)cc1OC
InChIInChI=1S/C14H18BrNO2/c1-4-6-7-18-14-12(15)8-11(10-16-5-2)9-13(14)17-3/h1,8-9,16H,5-7,10H2,2-3H3
InChIKeyQHQOKZLLRYIKFZ-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.97
Rot. Bonds7

About N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine

N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine (PubChem CID 55028387) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine
PubChem CID55028387
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine
SMILESC#CCCOc1c(Br)cc(CNCC)cc1OC
InChIInChI=1S/C14H18BrNO2/c1-4-6-7-18-14-12(15)8-11(10-16-5-2)9-13(14)17-3/h1,8-9,16H,5-7,10H2,2-3H3
InChIKeyQHQOKZLLRYIKFZ-UHFFFAOYSA-N
XLogP2.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine
CID 60878171
N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine
CID 107742221
N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65365362
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 60887350
1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine
CID 55028065
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]-N-ethylacetamide
CID 43622324
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]hydroxylamine
CID 82685518
1-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934145
N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine
CID 60889840

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine (CID 55028387) is N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine is C#CCCOc1c(Br)cc(CNCC)cc1OC.
What is the InChIKey of N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine?
The InChIKey is QHQOKZLLRYIKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-4-6-7-18-14-12(15)8-11(10-16-5-2)9-13(14)17-3/h1,8-9,16H,5-7,10H2,2-3H3.
What are the key properties of N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine?
N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine has a molecular weight of 312.21 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 55028387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).