N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine

C15H14BrNOS — CID 60957191

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
SMILESC#CCOc1ccccc1CNCc1cc(Br)cs1
InChIInChI=1S/C15H14BrNOS/c1-2-7-18-15-6-4-3-5-12(15)9-17-10-14-8-13(16)11-19-14/h1,3-6,8,11,17H,7,9-10H2
InChIKeyYGKRPFNYPBGUAN-UHFFFAOYSA-N
MW336.25 g/mol
LogP3.81
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine

N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine (PubChem CID 60957191) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
PubChem CID60957191
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
SMILESC#CCOc1ccccc1CNCc1cc(Br)cs1
InChIInChI=1S/C15H14BrNOS/c1-2-7-18-15-6-4-3-5-12(15)9-17-10-14-8-13(16)11-19-14/h1,3-6,8,11,17H,7,9-10H2
InChIKeyYGKRPFNYPBGUAN-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 53.81
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-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 60960448
4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28616119
4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol
CID 115603324
N-(1,2-oxazol-5-ylmethyl)-1-(2-prop-2-ynoxyphenyl)methanamine
CID 106415025
4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28992975
1-(3-methylphenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28664190
N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60733192
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 32556155
N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine
CID 63517390
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
N-[(4-bromothiophen-2-yl)methyl]-1-phenylmethanamine
CID 4792507
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine (CID 60957191) is N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine is C#CCOc1ccccc1CNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine?
The InChIKey is YGKRPFNYPBGUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c1-2-7-18-15-6-4-3-5-12(15)9-17-10-14-8-13(16)11-19-14/h1,3-6,8,11,17H,7,9-10H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine?
N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine has a molecular weight of 336.25 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine is sourced from PubChem (CID 60957191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).