N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine

C17H17BrN2O — CID 60658186

IUPACN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine
SMILESC#CCOc1ccc(Br)cc1CNC(C)c1ccncc1
InChIInChI=1S/C17H17BrN2O/c1-3-10-21-17-5-4-16(18)11-15(17)12-20-13(2)14-6-8-19-9-7-14/h1,4-9,11,13,20H,10,12H2,2H3
InChIKeyVETAVJYTXQFTDC-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.71
Rot. Bonds6

About N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine (PubChem CID 60658186) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine
PubChem CID60658186
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine
SMILESC#CCOc1ccc(Br)cc1CNC(C)c1ccncc1
InChIInChI=1S/C17H17BrN2O/c1-3-10-21-17-5-4-16(18)11-15(17)12-20-13(2)14-6-8-19-9-7-14/h1,4-9,11,13,20H,10,12H2,2H3
InChIKeyVETAVJYTXQFTDC-UHFFFAOYSA-N
XLogP3.71
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398329
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate
CID 60781986
(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
CID 104980972
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 60781492
(1S)-1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 28609857
1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine
CID 60907451
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
(1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 28655941
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588621
(1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405830
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine?
The IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine (CID 60658186) is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine?
The canonical SMILES for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine is C#CCOc1ccc(Br)cc1CNC(C)c1ccncc1.
What is the InChIKey of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine?
The InChIKey is VETAVJYTXQFTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-3-10-21-17-5-4-16(18)11-15(17)12-20-13(2)14-6-8-19-9-7-14/h1,4-9,11,13,20H,10,12H2,2H3.
What are the key properties of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine?
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine has a molecular weight of 345.24 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine is sourced from PubChem (CID 60658186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).