(1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine

C16H16BrNOS — CID 81398329

IUPAC(1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine
SMILESC#CCOc1ccc(Br)cc1CN[C@H](C)c1cccs1
InChIInChI=1S/C16H16BrNOS/c1-3-8-19-15-7-6-14(17)10-13(15)11-18-12(2)16-5-4-9-20-16/h1,4-7,9-10,12,18H,8,11H2,2H3/t12-/m1/s1
InChIKeyOPLZHKAOUJHCHZ-GFCCVEGCSA-N
MW350.28 g/mol
LogP4.37
Rot. Bonds6

About (1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine

(1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 81398329) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is (1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine
PubChem CID81398329
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name(1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine
SMILESC#CCOc1ccc(Br)cc1CN[C@H](C)c1cccs1
InChIInChI=1S/C16H16BrNOS/c1-3-8-19-15-7-6-14(17)10-13(15)11-18-12(2)16-5-4-9-20-16/h1,4-7,9-10,12,18H,8,11H2,2H3/t12-/m1/s1
InChIKeyOPLZHKAOUJHCHZ-GFCCVEGCSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.37
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

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 60658186
4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 113229716
4-bromo-2-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 102675102
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-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 115651396
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 60781492
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588621
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
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of (1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine (CID 81398329) is (1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for (1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine is C#CCOc1ccc(Br)cc1CN[C@H](C)c1cccs1.
What is the InChIKey of (1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is OPLZHKAOUJHCHZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-3-8-19-15-7-6-14(17)10-13(15)11-18-12(2)16-5-4-9-20-16/h1,4-7,9-10,12,18H,8,11H2,2H3/t12-/m1/s1.
What are the key properties of (1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine?
(1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 350.28 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 81398329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).